6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H29N7O3S — CID 156600796

About 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600796) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600796
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(-c4ccccn4)c3)C3CCNC(S1)C23
• InChI: InChI=1S/C27H29N7O3S/c1-2-21(35)31-17-7-5-8-18(17)32-25(36)24-23-22-20(10-13-30-26(22)38-24)34(27(37)33-23)15-9-12-29-19(14-15)16-6-3-4-11-28-16/h2-4,6,9,11-12,14,17-18,20,22,26,30H,1,5,7-8,10,13H2,(H,31,35)(H,32,36)(H,33,37)/t17-,18-,20?,22?,26?/m1/s1
• InChIKey: MHHDDFDXBWMCRR-ZGTDUFTGSA-N
• XLogP: 2.28
• TPSA: 128.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600796) is 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N[C@@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(-c4ccccn4)c3)C3CCNC(S1)C23.

What is the InChIKey of 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is MHHDDFDXBWMCRR-ZGTDUFTGSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-2-21(35)31-17-7-5-8-18(17)32-25(36)24-23-22-20(10-13-30-26(22)38-24)34(27(37)33-23)15-9-12-29-19(14-15)16-6-3-4-11-28-16/h2-4,6,9,11-12,14,17-18,20,22,26,30H,1,5,7-8,10,13H2,(H,31,35)(H,32,36)(H,33,37)/t17-,18-,20?,22?,26?/m1/s1.

What are the key properties of 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(1R,2R)-2-(prop-2-enoylamino)cyclopentyl]-7-(2-pyridin-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).