N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide

C24H22BrN5O4 — CID 164513359

IUPACN-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CC=CC[C@@H]1NC(=O)c1cncc2ccccc12
InChIInChI=1S/C24H22BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-7,10-13,19-20,28H,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1
InChIKeySJUHNCAVFVCWIN-UXHICEINSA-N
MW524.38 g/mol
LogP4.19
Rot. Bonds6

About N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide

N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide (PubChem CID 164513359) has the molecular formula C24H22BrN5O4 and a molecular weight of 524.38 g/mol. Its IUPAC name is N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide
PubChem CID164513359
Molecular FormulaC24H22BrN5O4
Molecular Weight524.38 g/mol
Exact Mass523.09
IUPAC NameN-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CC=CC[C@@H]1NC(=O)c1cncc2ccccc12
InChIInChI=1S/C24H22BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-7,10-13,19-20,28H,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1
InChIKeySJUHNCAVFVCWIN-UXHICEINSA-N
XLogP4.19
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.38
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
CID 164820596
2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
CID 164820598
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146
5-bromo-2-[(4S,5R)-4-cyclohexa-2,4-dien-1-yl-2-(7-hydroxyisoquinoline-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
CID 167160573
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630
[5-bromo-2-[[1-(7-methylisoquinoline-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-piperazin-1-ylmethanone
CID 175632259
5-bromo-2-[4-ethyl-6-(5-hydroxyisoquinolin-4-yl)-6-oxohexyl]-N-methyl-3-nitrobenzamide
CID 165109204
[5-bromo-2-[[(3S,4S)-4-methoxy-1-(1H-pyrrolo[2,3-c]pyridine-4-carbonyl)pyrrolidin-3-yl]amino]-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 175680929
N-[1-(4-bromophenyl)ethyl]isoquinoline-4-carboxamide
CID 87023885
3-bromo-1-nitronaphthalene
CID 826291

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide (CID 164513359) is N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CC=CC[C@@H]1NC(=O)c1cncc2ccccc12.
What is the InChIKey of N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide?
The InChIKey is SJUHNCAVFVCWIN-UXHICEINSA-N. The full InChI is InChI=1S/C24H22BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-7,10-13,19-20,28H,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide?
N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide has a molecular weight of 524.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R)-6-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohex-3-en-1-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 164513359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).