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

C31H36N8O2 — CID 67523084

IUPAC5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)N[C@H]1C=C[C@@H](C(=O)N3CCN(c4ncccn4)CC3)C1)-c1ccccc1CC2
InChIInChI=1S/C31H36N8O2/c32-27-21-23-10-9-22-6-1-2-7-26(22)29(23)36-39(27)15-4-3-8-28(40)35-25-12-11-24(20-25)30(41)37-16-18-38(19-17-37)31-33-13-5-14-34-31/h1-2,5-7,11-14,21,24-25,32H,3-4,8-10,15-20H2,(H,35,40)/b32-27+/t24-,25+/m1/s1
InChIKeyVNOKYDBMBGVLEJ-CEMHLAJOSA-N
MW552.68 g/mol
LogP2.50
Rot. Bonds8

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

5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide (PubChem CID 67523084) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide.

Molecular Properties

Compound Name5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide
PubChem CID67523084
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)N[C@H]1C=C[C@@H](C(=O)N3CCN(c4ncccn4)CC3)C1)-c1ccccc1CC2
InChIInChI=1S/C31H36N8O2/c32-27-21-23-10-9-22-6-1-2-7-26(22)29(23)36-39(27)15-4-3-8-28(40)35-25-12-11-24(20-25)30(41)37-16-18-38(19-17-37)31-33-13-5-14-34-31/h1-2,5-7,11-14,21,24-25,32H,3-4,8-10,15-20H2,(H,35,40)/b32-27+/t24-,25+/m1/s1
InChIKeyVNOKYDBMBGVLEJ-CEMHLAJOSA-N
XLogP2.50
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one
CID 59097898
2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 59620139
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecan-1-one
CID 59097915
11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 10874781
1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one
CID 142217035
methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 59097907
11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 59097934
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034354
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide
CID 46987810
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240

Frequently Asked Questions

What is the IUPAC name of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide?
The IUPAC name of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide (CID 67523084) is 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide.
What is the SMILES notation for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide?
The canonical SMILES for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide is [H]/N=c1\cc2c(nn1CCCCC(=O)N[C@H]1C=C[C@@H](C(=O)N3CCN(c4ncccn4)CC3)C1)-c1ccccc1CC2.
What is the InChIKey of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide?
The InChIKey is VNOKYDBMBGVLEJ-CEMHLAJOSA-N. The full InChI is InChI=1S/C31H36N8O2/c32-27-21-23-10-9-22-6-1-2-7-26(22)29(23)36-39(27)15-4-3-8-28(40)35-25-12-11-24(20-25)30(41)37-16-18-38(19-17-37)31-33-13-5-14-34-31/h1-2,5-7,11-14,21,24-25,32H,3-4,8-10,15-20H2,(H,35,40)/b32-27+/t24-,25+/m1/s1.
What are the key properties of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide?
5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide has a molecular weight of 552.68 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-[(1R,4S)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopent-2-en-1-yl]pentanamide is sourced from PubChem (CID 67523084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).