6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C27H31ClN6O5 — CID 176864353

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864353) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864353
• Molecular Formula: C27H31ClN6O5
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.20
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(C(=O)OC(C)C)C4CC43)n(C)c(=O)c2c1
• InChI: InChI=1S/C27H31ClN6O5/c1-13(2)39-27(38)34-9-8-33(19-12-20(19)34)26-31-22-16(10-14(3)11-17(22)24(35)32(26)5)15(4)29-18-6-7-21(28)30-23(18)25(36)37/h6-7,10-11,13,15,19-20,29H,8-9,12H2,1-5H3,(H,36,37)/t15-,19?,20?/m1/s1
• InChIKey: NNVBMFGNJAYLPA-APMMTJHUSA-N
• XLogP: 3.97
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864353) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(C(=O)OC(C)C)C4CC43)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is NNVBMFGNJAYLPA-APMMTJHUSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-13(2)39-27(38)34-9-8-33(19-12-20(19)34)26-31-22-16(10-14(3)11-17(22)24(35)32(26)5)15(4)29-18-6-7-21(28)30-23(18)25(36)37/h6-7,10-11,13,15,19-20,29H,8-9,12H2,1-5H3,(H,36,37)/t15-,19?,20?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 555.04 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).