[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone

C32H25ClN6O2S — CID 12971824

About [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone

[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone (PubChem CID 12971824) has the molecular formula C32H25ClN6O2S and a molecular weight of 593.11 g/mol. Its IUPAC name is [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone
• PubChem CID: 12971824
• Molecular Formula: C32H25ClN6O2S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.14
• IUPAC Name: [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)c1ccccc1C(=O)c1cccnc1)C3
• InChI: InChI=1S/C32H25ClN6O2S/c1-18-30-37-36-19(2)39(30)32-27(28(35-18)23-11-5-6-12-25(23)33)24-13-15-38(17-26(24)42-32)31(41)22-10-4-3-9-21(22)29(40)20-8-7-14-34-16-20/h3-12,14,16,18H,13,15,17H2,1-2H3
• InChIKey: WZEHHBDXTOMELM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 93.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone?

The IUPAC name of [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone (CID 12971824) is [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone.

What is the SMILES notation for [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone?

The canonical SMILES for [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(C(=O)c1ccccc1C(=O)c1cccnc1)C3.

What is the InChIKey of [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone?

The InChIKey is WZEHHBDXTOMELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O2S/c1-18-30-37-36-19(2)39(30)32-27(28(35-18)23-11-5-6-12-25(23)33)24-13-15-38(17-26(24)42-32)31(41)22-10-4-3-9-21(22)29(40)20-8-7-14-34-16-20/h3-12,14,16,18H,13,15,17H2,1-2H3.

What are the key properties of [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone?

[2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone has a molecular weight of 593.11 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 12971824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).