N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide

C33H42N8O2 — CID 158103747

About N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide

N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide (PubChem CID 158103747) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide
• PubChem CID: 158103747
• Molecular Formula: C33H42N8O2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.34
• IUPAC Name: N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide
• SMILES: [H]/N=c1\cc2c(nn1CCCCC(=O)N[C@@]1(C)CC[C@@](C)(C(=O)N3CCN(c4ncccn4)CC3)C1)-c1ccccc1CC2
• InChI: InChI=1S/C33H42N8O2/c1-32(30(43)39-18-20-40(21-19-39)31-35-15-7-16-36-31)13-14-33(2,23-32)37-28(42)10-5-6-17-41-27(34)22-25-12-11-24-8-3-4-9-26(24)29(25)38-41/h3-4,7-9,15-16,22,34H,5-6,10-14,17-21,23H2,1-2H3,(H,37,42)/b34-27+/t32-,33+/m1/s1
• InChIKey: FPOSJLFFIJNIHU-BYLBBFJUSA-N
• XLogP: 3.50
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide?

The IUPAC name of N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide (CID 158103747) is N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide.

What is the SMILES notation for N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide?

The canonical SMILES for N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide is [H]/N=c1\cc2c(nn1CCCCC(=O)N[C@@]1(C)CC[C@@](C)(C(=O)N3CCN(c4ncccn4)CC3)C1)-c1ccccc1CC2.

What is the InChIKey of N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide?

The InChIKey is FPOSJLFFIJNIHU-BYLBBFJUSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-32(30(43)39-18-20-40(21-19-39)31-35-15-7-16-36-31)13-14-33(2,23-32)37-28(42)10-5-6-17-41-27(34)22-25-12-11-24-8-3-4-9-26(24)29(25)38-41/h3-4,7-9,15-16,22,34H,5-6,10-14,17-21,23H2,1-2H3,(H,37,42)/b34-27+/t32-,33+/m1/s1.

What are the key properties of N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide?

N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide has a molecular weight of 582.75 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-1,3-dimethyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopentyl]-5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanamide is sourced from PubChem (CID 158103747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).