(15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C33H24ClN5O2 — CID 126186988

About (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126186988) has the molecular formula C33H24ClN5O2 and a molecular weight of 558.04 g/mol. Its IUPAC name is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126186988
• Molecular Formula: C33H24ClN5O2
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.16
• IUPAC Name: (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N\Nc3nc4ccccc4[nH]3)c3ccccc32)cc1Cl
• InChI: InChI=1S/C33H24ClN5O2/c1-18-14-15-19(16-24(18)34)39-30(40)28-27-20-8-2-4-10-22(20)33(29(28)31(39)41,23-11-5-3-9-21(23)27)17-35-38-32-36-25-12-6-7-13-26(25)37-32/h2-17,27-29H,1H3,(H2,36,37,38)/b35-17-/t27?,28-,29-,33?/m0/s1
• InChIKey: USVHCAQURCVVNA-XJMVVKOSSA-N
• XLogP: 6.17
• TPSA: 90.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126186988) is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N\Nc3nc4ccccc4[nH]3)c3ccccc32)cc1Cl.

What is the InChIKey of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is USVHCAQURCVVNA-XJMVVKOSSA-N. The full InChI is InChI=1S/C33H24ClN5O2/c1-18-14-15-19(16-24(18)34)39-30(40)28-27-20-8-2-4-10-22(20)33(29(28)31(39)41,23-11-5-3-9-21(23)27)17-35-38-32-36-25-12-6-7-13-26(25)37-32/h2-17,27-29H,1H3,(H2,36,37,38)/b35-17-/t27?,28-,29-,33?/m0/s1.

What are the key properties of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 558.04 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(3-chloro-4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126186988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).