7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H27N5O3 — CID 136850538

About 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136850538) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136850538
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccccc1CN1CCc2c(nc([C@H]3CCN(C(=O)c4ccccn4)C3)[nH]c2=O)C1
• InChI: InChI=1S/C25H27N5O3/c1-33-22-8-3-2-6-17(22)14-29-12-10-19-21(16-29)27-23(28-24(19)31)18-9-13-30(15-18)25(32)20-7-4-5-11-26-20/h2-8,11,18H,9-10,12-16H2,1H3,(H,27,28,31)/t18-/m0/s1
• InChIKey: ODTBTQAYEFKFMQ-SFHVURJKSA-N
• XLogP: 2.36
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136850538) is 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccccc1CN1CCc2c(nc([C@H]3CCN(C(=O)c4ccccn4)C3)[nH]c2=O)C1.

What is the InChIKey of 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is ODTBTQAYEFKFMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-22-8-3-2-6-17(22)14-29-12-10-19-21(16-29)27-23(28-24(19)31)18-9-13-30(15-18)25(32)20-7-4-5-11-26-20/h2-8,11,18H,9-10,12-16H2,1H3,(H,27,28,31)/t18-/m0/s1.

What are the key properties of 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 445.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136850538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).