3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide

C30H31N5O2 — CID 160693192

IUPAC3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NC5(c6ccccc6)CC5)cc43)cc2)CCN1
InChIInChI=1S/C30H31N5O2/c1-20-19-35(16-15-31-20)25-11-9-21(10-12-25)28(36)33-27-26-17-22(7-8-23(26)18-32-27)29(37)34-30(13-14-30)24-5-3-2-4-6-24/h2-12,17,20,31H,13-16,18-19H2,1H3,(H,34,37)(H,32,33,36)/t20-/m0/s1
InChIKeyRPRBNTYRLPRSRQ-FQEVSTJZSA-N
MW493.61 g/mol
LogP3.59
Rot. Bonds5

About 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide

3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide (PubChem CID 160693192) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
PubChem CID160693192
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NC5(c6ccccc6)CC5)cc43)cc2)CCN1
InChIInChI=1S/C30H31N5O2/c1-20-19-35(16-15-31-20)25-11-9-21(10-12-25)28(36)33-27-26-17-22(7-8-23(26)18-32-27)29(37)34-30(13-14-30)24-5-3-2-4-6-24/h2-12,17,20,31H,13-16,18-19H2,1H3,(H,34,37)(H,32,33,36)/t20-/m0/s1
InChIKeyRPRBNTYRLPRSRQ-FQEVSTJZSA-N
XLogP3.59
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide with MolForge

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Related Compounds

3-[[4-(2,6-dimethylmorpholin-4-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-isoindole-5-carboxamide
CID 162137605
N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162080694
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
CID 159528313
4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 158007086
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
CID 122584561
3,4-dichloro-N-(1-phenylcyclopropyl)benzamide
CID 110444165
2-(4-methylpiperazin-1-yl)-N-(1-phenylcyclopropyl)pyridine-4-carboxamide
CID 56788391
3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584267
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
N-[1-(3-methylpiperazine-1-carbonyl)cyclopropyl]benzamide
CID 166176518
4-amino-3-methyl-N-(1-phenylcyclopropyl)benzamide
CID 110464061
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide (CID 160693192) is 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide is C[C@H]1CN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)NC5(c6ccccc6)CC5)cc43)cc2)CCN1.
What is the InChIKey of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide?
The InChIKey is RPRBNTYRLPRSRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-20-19-35(16-15-31-20)25-11-9-21(10-12-25)28(36)33-27-26-17-22(7-8-23(26)18-32-27)29(37)34-30(13-14-30)24-5-3-2-4-6-24/h2-12,17,20,31H,13-16,18-19H2,1H3,(H,34,37)(H,32,33,36)/t20-/m0/s1.
What are the key properties of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide?
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 160693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).