(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

C32H39N3O4 — CID 90231094

About (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one

(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (PubChem CID 90231094) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

Molecular Properties

• Compound Name: (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
• PubChem CID: 90231094
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
• SMILES: Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4[C@@H]5CC[C@H]4CC(O)C5)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2
• InChI: InChI=1S/C32H39N3O4/c1-17-2-7-23(36)12-26(17)32-13-20-16-34(15-18-3-4-18)29(20)27(32)9-19-8-25(30(38)33-28(19)14-32)31(39)35-21-5-6-22(35)11-24(37)10-21/h2,7-8,12,18,20-22,24,27,29,36-37H,3-6,9-11,13-16H2,1H3,(H,33,38)/t20?,21-,22+,24?,27-,29+,32+/m0/s1
• InChIKey: ASKJEXHQPJFWMD-UQDWHUPJSA-N
• XLogP: 3.28
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?

The IUPAC name of (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one (CID 90231094) is (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one.

What is the SMILES notation for (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?

The canonical SMILES for (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is Cc1ccc(O)cc1[C@@]12Cc3[nH]c(=O)c(C(=O)N4[C@@H]5CC[C@H]4CC(O)C5)cc3C[C@H]1[C@H]1C(CN1CC1CC1)C2.

What is the InChIKey of (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?

The InChIKey is ASKJEXHQPJFWMD-UQDWHUPJSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-17-2-7-23(36)12-26(17)32-13-20-16-34(15-18-3-4-18)29(20)27(32)9-19-8-25(30(38)33-28(19)14-32)31(39)35-21-5-6-22(35)11-24(37)10-21/h2,7-8,12,18,20-22,24,27,29,36-37H,3-6,9-11,13-16H2,1H3,(H,33,38)/t20?,21-,22+,24?,27-,29+,32+/m0/s1.

What are the key properties of (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one?

(1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one has a molecular weight of 529.68 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R,11S)-12-(cyclopropylmethyl)-6-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-(5-hydroxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one is sourced from PubChem (CID 90231094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).