(1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)

C167H165N11O16 — CID 161281554

About (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)

(1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one) (PubChem CID 161281554) has the molecular formula C167H165N11O16 and a molecular weight of 2582.22 g/mol. Its IUPAC name is (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one).

Molecular Properties

• Compound Name: (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)
• PubChem CID: 161281554
• Molecular Formula: C167H165N11O16
• Molecular Weight: 2582.22 g/mol
• Exact Mass: 2580.24
• IUPAC Name: (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(N4CCN(C)CC4)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CCC2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CCC2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H35N3O3.C38H41N5O3.2C31H31NO3.C28H27NO4/c1-23-19-28-20-27(29-21-41-38(42-22-29)26-9-7-6-8-10-26)11-12-30(28)35(33(23)37(24(2)43)45-39(3,4)5)31-13-14-32-34-25(16-18-44-32)15-17-40-36(31)34;1-23-19-27-20-26(28-21-40-37(41-22-28)43-16-14-42(6)15-17-43)7-8-29(27)34(32(23)36(24(2)44)46-38(3,4)5)30-9-10-31-33-25(12-18-45-31)11-13-39-35(30)33;2*1-18(33)30(35-31(2,3)4)28-23-11-7-10-21(23)20-8-5-6-9-22(20)27(28)24-12-13-25-26-19(15-17-34-25)14-16-32-29(24)26;1-16-15-18-7-5-6-8-19(18)24(22(16)26(27(30)31)33-28(2,3)4)20-9-10-21-23-17(12-14-32-21)11-13-29-25(20)23/h6-15,17,19-22,37H,16,18H2,1-5H3;7-11,13,19-22,36H,12,14-18H2,1-6H3;2*5-6,8-9,12-14,16,30H,7,10-11,15,17H2,1-4H3;5-11,13,15,26H,12,14H2,1-4H3,(H,30,31)/t37-;36-;2*30-;26-/m11111/s1
• InChIKey: VFDUISSRUCDVBP-JOXYPSJLSA-N
• XLogP: 35.91
• TPSA: 320.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2582.22
LogP ≤ 5	35.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)?

The IUPAC name of (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one) (CID 161281554) is (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one).

What is the SMILES notation for (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)?

The canonical SMILES for (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one) is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(-c4ccccc4)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(N4CCN(C)CC4)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CCC2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)CCC2.Cc1cc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)?

The InChIKey is VFDUISSRUCDVBP-JOXYPSJLSA-N. The full InChI is InChI=1S/C39H35N3O3.C38H41N5O3.2C31H31NO3.C28H27NO4/c1-23-19-28-20-27(29-21-41-38(42-22-29)26-9-7-6-8-10-26)11-12-30(28)35(33(23)37(24(2)43)45-39(3,4)5)31-13-14-32-34-25(16-18-44-32)15-17-40-36(31)34;1-23-19-27-20-26(28-21-40-37(41-22-28)43-16-14-42(6)15-17-43)7-8-29(27)34(32(23)36(24(2)44)46-38(3,4)5)30-9-10-31-33-25(12-18-45-31)11-13-39-35(30)33;2*1-18(33)30(35-31(2,3)4)28-23-11-7-10-21(23)20-8-5-6-9-22(20)27(28)24-12-13-25-26-19(15-17-34-25)14-16-32-29(24)26;1-16-15-18-7-5-6-8-19(18)24(22(16)26(27(30)31)33-28(2,3)4)20-9-10-21-23-17(12-14-32-21)11-13-29-25(20)23/h6-15,17,19-22,37H,16,18H2,1-5H3;7-11,13,19-22,36H,12,14-18H2,1-6H3;2*5-6,8-9,12-14,16,30H,7,10-11,15,17H2,1-4H3;5-11,13,15,26H,12,14H2,1-4H3,(H,30,31)/t37-;36-;2*30-;26-/m11111/s1.

What are the key properties of (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one)?

(1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one) has a molecular weight of 2582.22 g/mol, XLogP of 35.91, 24 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[3-methyl-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(2R)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(2-phenylpyrimidin-5-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;bis((1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-4-yl]propan-2-one) is sourced from PubChem (CID 161281554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).