methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate

C24H25ClN4O4 — CID 171839381

About methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate

methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate (PubChem CID 171839381) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
• PubChem CID: 171839381
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)[C@@]1(CCOC1)CC3
• InChI: InChI=1S/C24H25ClN4O4/c1-13-10-15(14(2)26-17-4-5-18(25)27-20(17)22(31)32-3)19-16(11-13)21(30)29-8-6-24(23(29)28-19)7-9-33-12-24/h4-5,10-11,14,26H,6-9,12H2,1-3H3/t14-,24-/m1/s1
• InChIKey: FHSHWWKYQOQSCA-JBEBIEQOSA-N
• XLogP: 3.77
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	3.77
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-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate (CID 171839381) is methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n3c(nc12)[C@@]1(CCOC1)CC3.

What is the InChIKey of methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate?

The InChIKey is FHSHWWKYQOQSCA-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-13-10-15(14(2)26-17-4-5-18(25)27-20(17)22(31)32-3)19-16(11-13)21(30)29-8-6-24(23(29)28-19)7-9-33-12-24/h4-5,10-11,14,26H,6-9,12H2,1-3H3/t14-,24-/m1/s1.

What are the key properties of methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate?

methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate has a molecular weight of 468.94 g/mol, XLogP of 3.77, 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-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 171839381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).