N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide

C29H37N5O3 — CID 176577735

About N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide (PubChem CID 176577735) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176577735
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide
• SMILES: CC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CN3Cc4cncnc4C3)C2)c1)C1CCCCC1
• InChI: InChI=1S/C29H37N5O3/c1-20(35)28(21-7-3-2-4-8-21)32-29(37)23-10-5-9-22(13-23)24-11-6-12-34(16-24)27(36)18-33-15-25-14-30-19-31-26(25)17-33/h5,9-10,13-14,19,21,24,28H,2-4,6-8,11-12,15-18H2,1H3,(H,32,37)/t24?,28-/m0/s1
• InChIKey: VZWWQLMCXAHPCW-AZKKKJBWSA-N
• XLogP: 3.47
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide (CID 176577735) is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide is CC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CN3Cc4cncnc4C3)C2)c1)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide?

The InChIKey is VZWWQLMCXAHPCW-AZKKKJBWSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20(35)28(21-7-3-2-4-8-21)32-29(37)23-10-5-9-22(13-23)24-11-6-12-34(16-24)27(36)18-33-15-25-14-30-19-31-26(25)17-33/h5,9-10,13-14,19,21,24,28H,2-4,6-8,11-12,15-18H2,1H3,(H,32,37)/t24?,28-/m0/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide?

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide has a molecular weight of 503.65 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176577735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).