methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate

C25H22ClN5O3 — CID 178071792

About methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate

methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate (PubChem CID 178071792) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate
• PubChem CID: 178071792
• Molecular Formula: C25H22ClN5O3
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.14
• IUPAC Name: methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)-c1cccnc1CC3
• InChI: InChI=1S/C25H22ClN5O3/c1-13-11-16(14(2)28-19-6-7-20(26)29-22(19)25(33)34-3)21-17(12-13)24(32)31-10-8-18-15(23(31)30-21)5-4-9-27-18/h4-7,9,11-12,14,28H,8,10H2,1-3H3/t14-/m1/s1
• InChIKey: DZNLUUVUOWGJBW-CQSZACIVSA-N
• XLogP: 4.33
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	4.33
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-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate (CID 178071792) is methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)-c1cccnc1CC3.

What is the InChIKey of methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate?

The InChIKey is DZNLUUVUOWGJBW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-13-11-16(14(2)28-19-6-7-20(26)29-22(19)25(33)34-3)21-17(12-13)24(32)31-10-8-18-15(23(31)30-21)5-4-9-27-18/h4-7,9,11-12,14,28H,8,10H2,1-3H3/t14-/m1/s1.

What are the key properties of methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate?

methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate has a molecular weight of 475.94 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-3-[[(1R)-1-(10-methyl-8-oxo-5,6-dihydro-1,6-naphthyridino[5,6-b]quinazolin-12-yl)ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 178071792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).