7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H31N5O2 — CID 137090397

About 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137090397) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137090397
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• IUPAC Name: 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C([C@H]1CC12CCC2)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2
• InChI: InChI=1S/C25H31N5O2/c31-23-18-7-13-29(15-17-5-10-26-11-6-17)16-20(18)27-22(28-23)21-4-1-2-12-30(21)24(32)19-14-25(19)8-3-9-25/h5-6,10-11,19,21H,1-4,7-9,12-16H2,(H,27,28,31)/t19-,21+/m1/s1
• InChIKey: JALPJLODKMASBQ-CTNGQTDRSA-N
• XLogP: 2.97
• TPSA: 82.19 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	433.56
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137090397) is 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C([C@H]1CC12CCC2)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2.

What is the InChIKey of 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is JALPJLODKMASBQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-23-18-7-13-29(15-17-5-10-26-11-6-17)16-20(18)27-22(28-23)21-4-1-2-12-30(21)24(32)19-14-25(19)8-3-9-25/h5-6,10-11,19,21H,1-4,7-9,12-16H2,(H,27,28,31)/t19-,21+/m1/s1.

What are the key properties of 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 433.56 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 7-(pyridin-4-ylmethyl)-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137090397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).