(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

C25H22ClNO2 — CID 11870778

About (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (PubChem CID 11870778) has the molecular formula C25H22ClNO2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
• PubChem CID: 11870778
• Molecular Formula: C25H22ClNO2
• Molecular Weight: 403.91 g/mol
• Exact Mass: 403.13
• IUPAC Name: (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
• SMILES: O=C(O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N3C[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C25H22ClNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H,28,29)/t15-,18+,19+,20-,23-/m1/s1
• InChIKey: CJDVXNWSHASYPB-MSBWEVJISA-N
• XLogP: 5.93
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.91
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?

The IUPAC name of (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (CID 11870778) is (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.

What is the SMILES notation for (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?

The canonical SMILES for (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N3C[C@H]1CC=C[C@H]21.

What is the InChIKey of (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?

The InChIKey is CJDVXNWSHASYPB-MSBWEVJISA-N. The full InChI is InChI=1S/C25H22ClNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H,28,29)/t15-,18+,19+,20-,23-/m1/s1.

What are the key properties of (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?

(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid has a molecular weight of 403.91 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is sourced from PubChem (CID 11870778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).