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

C23H29N5O3 — CID 137090399

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

2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137090399) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137090399
• Molecular Formula: C23H29N5O3
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.23
• IUPAC Name: 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C([C@H]1CCCO1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2
• InChI: InChI=1S/C23H29N5O3/c29-22-17-8-12-27(14-16-6-9-24-10-7-16)15-18(17)25-21(26-22)19-4-1-2-11-28(19)23(30)20-5-3-13-31-20/h6-7,9-10,19-20H,1-5,8,11-15H2,(H,25,26,29)/t19-,20+/m0/s1
• InChIKey: XGDKWXQCTSBJTQ-VQTJNVASSA-N
• XLogP: 1.96
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137090399) is 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C([C@H]1CCCO1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2.

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

The InChIKey is XGDKWXQCTSBJTQ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-22-17-8-12-27(14-16-6-9-24-10-7-16)15-18(17)25-21(26-22)19-4-1-2-11-28(19)23(30)20-5-3-13-31-20/h6-7,9-10,19-20H,1-5,8,11-15H2,(H,25,26,29)/t19-,20+/m0/s1.

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

2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 423.52 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137090399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).