methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate

C25H27ClN4O4 — CID 169155139

About methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate

methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate (PubChem CID 169155139) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate
• PubChem CID: 169155139
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C34CC(OC)(C3)C4)nc12
• InChI: InChI=1S/C25H27ClN4O4/c1-13-8-15(14(2)27-17-6-7-18(26)28-20(17)22(32)33-4)19-16(9-13)21(31)30(3)23(29-19)24-10-25(11-24,12-24)34-5/h6-9,14,27H,10-12H2,1-5H3
• InChIKey: PFDFHAQJKTWRBQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate (CID 169155139) is methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)n(C)c(C34CC(OC)(C3)C4)nc12.

What is the InChIKey of methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate?

The InChIKey is PFDFHAQJKTWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-13-8-15(14(2)27-17-6-7-18(26)28-20(17)22(32)33-4)19-16(9-13)21(31)30(3)23(29-19)24-10-25(11-24,12-24)34-5/h6-9,14,27H,10-12H2,1-5H3.

What are the key properties of methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate?

methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 169155139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).