(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one

C32H34BrN5O5 — CID 158024780

About (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one

(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one (PubChem CID 158024780) has the molecular formula C32H34BrN5O5 and a molecular weight of 648.56 g/mol. Its IUPAC name is (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one
• PubChem CID: 158024780
• Molecular Formula: C32H34BrN5O5
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.17
• IUPAC Name: (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)C(=O)NCC/C=C\COC3
• InChI: InChI=1S/C32H34BrN5O5/c1-18-7-8-27(33)35-23(18)13-25(40)24-14-32(3)15-26(32)38(24)28(41)16-37-30-21-11-20(12-22(30)29(36-37)19(2)39)31(42)34-9-5-4-6-10-43-17-21/h4,6-8,11-12,24,26H,5,9-10,13-17H2,1-3H3,(H,34,42)/b6-4-/t24-,26+,32-/m0/s1
• InChIKey: WYORODHKTUPTEV-OPKSWURPSA-N
• XLogP: 4.10
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one?

The IUPAC name of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one (CID 158024780) is (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one.

What is the SMILES notation for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one?

The canonical SMILES for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3cc(cc12)C(=O)NCC/C=C\COC3.

What is the InChIKey of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one?

The InChIKey is WYORODHKTUPTEV-OPKSWURPSA-N. The full InChI is InChI=1S/C32H34BrN5O5/c1-18-7-8-27(33)35-23(18)13-25(40)24-14-32(3)15-26(32)38(24)28(41)16-37-30-21-11-20(12-22(30)29(36-37)19(2)39)31(42)34-9-5-4-6-10-43-17-21/h4,6-8,11-12,24,26H,5,9-10,13-17H2,1-3H3,(H,34,42)/b6-4-/t24-,26+,32-/m0/s1.

What are the key properties of (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one?

(6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one has a molecular weight of 648.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-15-acetyl-13-[2-[(1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-9-oxa-3,13,14-triazatricyclo[9.6.1.012,16]octadeca-1(18),6,11,14,16-pentaen-2-one is sourced from PubChem (CID 158024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).