(1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one

C116H115N9O14 — CID 158632814

About (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one

(1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one (PubChem CID 158632814) has the molecular formula C116H115N9O14 and a molecular weight of 1859.24 g/mol. Its IUPAC name is (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one
• PubChem CID: 158632814
• Molecular Formula: C116H115N9O14
• Molecular Weight: 1859.24 g/mol
• Exact Mass: 1857.86
• IUPAC Name: (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(N)cccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c([N+](=O)[O-])cccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C29H27N3O3.C29H28N2O5.2C29H30N2O3/c1-16(33)28(35-29(2,3)4)25-21-15-31-32-26(21)19-8-6-5-7-18(19)24(25)20-9-10-22-23-17(12-14-34-22)11-13-30-27(20)23;1-16-15-21-19(7-6-8-22(21)31(33)34)26(24(16)28(17(2)32)36-29(3,4)5)20-9-10-23-25-18(12-14-35-23)11-13-30-27(20)25;1-16-15-21-19(7-6-8-22(21)30)26(24(16)28(17(2)32)34-29(3,4)5)20-9-10-23-25-18(12-14-33-23)11-13-31-27(20)25;1-16-23(28(17(2)32)34-29(3,4)5)25(19-8-6-7-9-20(19)26(16)30)21-10-11-22-24-18(13-15-33-22)12-14-31-27(21)24/h5-11,13,15,28H,12,14H2,1-4H3,(H,31,32);6-11,13,15,28H,12,14H2,1-5H3;6-11,13,15,28H,12,14,30H2,1-5H3;6-12,14,28H,13,15,30H2,1-5H3/t4*28-/m1111/s1
• InChIKey: KPXDPFLBJXNLDD-AXQVIALBSA-N
• XLogP: 25.61
• TPSA: 317.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1859.24
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one?

The IUPAC name of (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one (CID 158632814) is (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one.

What is the SMILES notation for (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one?

The canonical SMILES for (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c2ccccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(N)cccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c([N+](=O)[O-])cccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one?

The InChIKey is KPXDPFLBJXNLDD-AXQVIALBSA-N. The full InChI is InChI=1S/C29H27N3O3.C29H28N2O5.2C29H30N2O3/c1-16(33)28(35-29(2,3)4)25-21-15-31-32-26(21)19-8-6-5-7-18(19)24(25)20-9-10-22-23-17(12-14-34-22)11-13-30-27(20)23;1-16-15-21-19(7-6-8-22(21)31(33)34)26(24(16)28(17(2)32)36-29(3,4)5)20-9-10-23-25-18(12-14-35-23)11-13-30-27(20)25;1-16-15-21-19(7-6-8-22(21)30)26(24(16)28(17(2)32)34-29(3,4)5)20-9-10-23-25-18(12-14-33-23)11-13-31-27(20)25;1-16-23(28(17(2)32)34-29(3,4)5)25(19-8-6-7-9-20(19)26(16)30)21-10-11-22-24-18(13-15-33-22)12-14-31-27(21)24/h5-11,13,15,28H,12,14H2,1-4H3,(H,31,32);6-11,13,15,28H,12,14H2,1-5H3;6-11,13,15,28H,12,14,30H2,1-5H3;6-12,14,28H,13,15,30H2,1-5H3/t4*28-/m1111/s1.

What are the key properties of (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one?

(1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one has a molecular weight of 1859.24 g/mol, XLogP of 25.61, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-amino-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]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-5-nitro-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;(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)-1H-benzo[g]indazol-4-yl]propan-2-one is sourced from PubChem (CID 158632814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).