4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

C28H35N5O2 — CID 26225867

About 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one (PubChem CID 26225867) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• PubChem CID: 26225867
• Molecular Formula: C28H35N5O2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.28
• IUPAC Name: 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• SMILES: C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)CC1
• InChI: InChI=1S/C28H35N5O2/c1-20(2)23-10-8-22(9-11-23)16-31-14-12-25-24(18-31)27(28(35)32-15-13-29-26(34)19-32)30-33(25)17-21-6-4-3-5-7-21/h3-8,23H,1,9-19H2,2H3,(H,29,34)/t23-/m1/s1
• InChIKey: CEMDIUIUHVJIQW-HSZRJFAPSA-N
• XLogP: 3.16
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?

The IUPAC name of 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one (CID 26225867) is 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one is C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)CC1.

What is the InChIKey of 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?

The InChIKey is CEMDIUIUHVJIQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20(2)23-10-8-22(9-11-23)16-31-14-12-25-24(18-31)27(28(35)32-15-13-29-26(34)19-32)30-33(25)17-21-6-4-3-5-7-21/h3-8,23H,1,9-19H2,2H3,(H,29,34)/t23-/m1/s1.

What are the key properties of 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?

4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one has a molecular weight of 473.62 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzyl-5-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 26225867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).