7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H31N5O4 — CID 136774988

About 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774988) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136774988
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1)N1CCCC1=O
• InChI: InChI=1S/C23H31N5O4/c1-14(28-9-3-6-19(28)29)22(31)26-10-7-16(12-26)20-24-18-13-27(23(32)15-4-2-5-15)11-8-17(18)21(30)25-20/h14-16H,2-13H2,1H3,(H,24,25,30)/t14-,16+/m1/s1
• InChIKey: HATHACQBBNNPTH-ZBFHGGJFSA-N
• XLogP: 0.78
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774988) is 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1)N1CCCC1=O.

What is the InChIKey of 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is HATHACQBBNNPTH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-14(28-9-3-6-19(28)29)22(31)26-10-7-16(12-26)20-24-18-13-27(23(32)15-4-2-5-15)11-8-17(18)21(30)25-20/h14-16H,2-13H2,1H3,(H,24,25,30)/t14-,16+/m1/s1.

What are the key properties of 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 441.53 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).