(1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C146H132N12O12 — CID 157483740

About (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 157483740) has the molecular formula C146H132N12O12 and a molecular weight of 2246.73 g/mol. Its IUPAC name is (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 157483740
• Molecular Formula: C146H132N12O12
• Molecular Weight: 2246.73 g/mol
• Exact Mass: 2245.01
• IUPAC Name: (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc4c(cnn4C)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#Cc3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#Cc3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C39H35N3O3.C37H35N3O3.2C35H31N3O3/c1-23-18-29-19-28(25-6-8-26(9-7-25)30-20-40-22-41-21-30)10-11-31(29)36(34(23)38(24(2)43)45-39(3,4)5)32-12-13-33-35-27(15-17-44-33)14-16-42-37(32)35;1-21-17-26-18-24(25-8-11-30-27(19-25)20-39-40(30)6)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-38-35(29)33;2*1-21-16-26-17-23(6-7-24-18-36-20-37-19-24)8-9-27(26)32(30(21)34(22(2)39)41-35(3,4)5)28-10-11-29-31-25(13-15-40-29)12-14-38-33(28)31/h6-14,16,18-22,38H,15,17H2,1-5H3;7-13,15,17-20,36H,14,16H2,1-6H3;2*8-12,14,16-20,34H,13,15H2,1-5H3/t38-;36-;2*34-/m1111/s1
• InChIKey: BWLQKUUADVJKFM-XRGNNGHUSA-N
• XLogP: 31.03
• TPSA: 288.84 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.73
LogP ≤ 5	31.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 157483740) is (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc4c(cnn4C)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#Cc3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#Cc3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is BWLQKUUADVJKFM-XRGNNGHUSA-N. The full InChI is InChI=1S/C39H35N3O3.C37H35N3O3.2C35H31N3O3/c1-23-18-29-19-28(25-6-8-26(9-7-25)30-20-40-22-41-21-30)10-11-31(29)36(34(23)38(24(2)43)45-39(3,4)5)32-12-13-33-35-27(15-17-44-33)14-16-42-37(32)35;1-21-17-26-18-24(25-8-11-30-27(19-25)20-39-40(30)6)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-38-35(29)33;2*1-21-16-26-17-23(6-7-24-18-36-20-37-19-24)8-9-27(26)32(30(21)34(22(2)39)41-35(3,4)5)28-10-11-29-31-25(13-15-40-29)12-14-38-33(28)31/h6-14,16,18-22,38H,15,17H2,1-5H3;7-13,15,17-20,36H,14,16H2,1-6H3;2*8-12,14,16-20,34H,13,15H2,1-5H3/t38-;36-;2*34-/m1111/s1.

What are the key properties of (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2246.73 g/mol, XLogP of 31.03, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[3-methyl-6-(1-methylindazol-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;bis((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-pyrimidin-5-ylethynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one);(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-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 157483740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).