2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H31N5O2 — CID 136681552

About 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136681552) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136681552
• Molecular Formula: C24H31N5O2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.25
• IUPAC Name: 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C1CCCCC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2
• InChI: InChI=1S/C24H31N5O2/c30-23-19-16-28(15-17-6-4-11-25-14-17)13-10-20(19)26-22(27-23)21-9-5-12-29(21)24(31)18-7-2-1-3-8-18/h4,6,11,14,18,21H,1-3,5,7-10,12-13,15-16H2,(H,26,27,30)/t21-/m1/s1
• InChIKey: WMQKARMWVSHMOH-OAQYLSRUSA-N
• XLogP: 2.97
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136681552) is 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C1CCCCC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2.

What is the InChIKey of 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is WMQKARMWVSHMOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-23-19-16-28(15-17-6-4-11-25-14-17)13-10-20(19)26-22(27-23)21-9-5-12-29(21)24(31)18-7-2-1-3-8-18/h4,6,11,14,18,21H,1-3,5,7-10,12-13,15-16H2,(H,26,27,30)/t21-/m1/s1.

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

2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136681552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).