7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C27H36N4O2 — CID 136891650

About 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891650) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136891650
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C1CCCCC1)C2)c1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-19(20-10-4-2-5-11-20)27(33)31-16-9-8-14-24(31)25-28-23-18-30(21-12-6-3-7-13-21)17-15-22(23)26(32)29-25/h2,4-5,10-11,19,21,24H,3,6-9,12-18H2,1H3,(H,28,29,32)/t19-,24+/m0/s1
• InChIKey: UDSKOHHIQQRQEL-YADARESESA-N
• XLogP: 4.32
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891650) is 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C1CCCCC1)C2)c1ccccc1.

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

The InChIKey is UDSKOHHIQQRQEL-YADARESESA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19(20-10-4-2-5-11-20)27(33)31-16-9-8-14-24(31)25-28-23-18-30(21-12-6-3-7-13-21)17-15-22(23)26(32)29-25/h2,4-5,10-11,19,21,24H,3,6-9,12-18H2,1H3,(H,28,29,32)/t19-,24+/m0/s1.

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

7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).