2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one

C32H41N3O5 — CID 163922630

About 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one

2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one (PubChem CID 163922630) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one
• PubChem CID: 163922630
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one
• SMILES: CCc1cc(CCC2(C3CCCC3)CC(O)=C(CC3=CCCN4C(C)=CC=NC4=N3)C(=O)O2)c(OC)cc1OC
• InChI: InChI=1S/C32H41N3O5/c1-5-22-17-23(29(39-4)19-28(22)38-3)12-14-32(24-9-6-7-10-24)20-27(36)26(30(37)40-32)18-25-11-8-16-35-21(2)13-15-33-31(35)34-25/h11,13,15,17,19,24,36H,5-10,12,14,16,18,20H2,1-4H3
• InChIKey: RBSXWZJHCVPZAP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one?

The IUPAC name of 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one (CID 163922630) is 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one.

What is the SMILES notation for 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one?

The canonical SMILES for 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one is CCc1cc(CCC2(C3CCCC3)CC(O)=C(CC3=CCCN4C(C)=CC=NC4=N3)C(=O)O2)c(OC)cc1OC.

What is the InChIKey of 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one?

The InChIKey is RBSXWZJHCVPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-5-22-17-23(29(39-4)19-28(22)38-3)12-14-32(24-9-6-7-10-24)20-27(36)26(30(37)40-32)18-25-11-8-16-35-21(2)13-15-33-31(35)34-25/h11,13,15,17,19,24,36H,5-10,12,14,16,18,20H2,1-4H3.

What are the key properties of 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one?

2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one has a molecular weight of 547.70 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[2-(5-ethyl-2,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methyl-6,7-dihydropyrimido[1,2-a][1,3]diazepin-9-yl)methyl]-3H-pyran-6-one is sourced from PubChem (CID 163922630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).