6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C29H32ClN7O5S — CID 176691956

About 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 176691956) has the molecular formula C29H32ClN7O5S and a molecular weight of 626.14 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 176691956
• Molecular Formula: C29H32ClN7O5S
• Molecular Weight: 626.14 g/mol
• Exact Mass: 625.19
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC[C@](O)(c4ccccn4)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H32ClN7O5S/c1-17-14-19(18(2)32-21-9-10-23(30)33-25(21)26(38)35-43(4,41)42)24-20(15-17)27(39)36(3)28(34-24)37-13-7-11-29(40,16-37)22-8-5-6-12-31-22/h5-6,8-10,12,14-15,18,32,40H,7,11,13,16H2,1-4H3,(H,35,38)/t18-,29-/m1/s1
• InChIKey: DMFDDGZOOBTLSK-LDLUVENISA-N
• XLogP: 3.04
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.14
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 176691956) is 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2nc(N3CCC[C@](O)(c4ccccn4)C3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is DMFDDGZOOBTLSK-LDLUVENISA-N. The full InChI is InChI=1S/C29H32ClN7O5S/c1-17-14-19(18(2)32-21-9-10-23(30)33-25(21)26(38)35-43(4,41)42)24-20(15-17)27(39)36(3)28(34-24)37-13-7-11-29(40,16-37)22-8-5-6-12-31-22/h5-6,8-10,12,14-15,18,32,40H,7,11,13,16H2,1-4H3,(H,35,38)/t18-,29-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 626.14 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[(3R)-3-hydroxy-3-pyridin-2-ylpiperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 176691956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).