N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide

C24H24BrN5O5 — CID 177375222

IUPACN-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCC[C@H](NC(=O)c2cncc3cccc(O)c23)C1
InChIInChI=1S/C24H24BrN5O5/c1-26-23(32)17-8-14(25)9-19(30(34)35)22(17)28-15-5-3-6-16(10-15)29-24(33)18-12-27-11-13-4-2-7-20(31)21(13)18/h2,4,7-9,11-12,15-16,28,31H,3,5-6,10H2,1H3,(H,26,32)(H,29,33)/t15-,16+/m1/s1
InChIKeyINWJWOWLPHRPRQ-CVEARBPZSA-N
MW542.39 g/mol
LogP4.12
Rot. Bonds6

About N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide

N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide (PubChem CID 177375222) has the molecular formula C24H24BrN5O5 and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide
PubChem CID177375222
Molecular FormulaC24H24BrN5O5
Molecular Weight542.39 g/mol
Exact Mass541.10
IUPAC NameN-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCC[C@H](NC(=O)c2cncc3cccc(O)c23)C1
InChIInChI=1S/C24H24BrN5O5/c1-26-23(32)17-8-14(25)9-19(30(34)35)22(17)28-15-5-3-6-16(10-15)29-24(33)18-12-27-11-13-4-2-7-20(31)21(13)18/h2,4,7-9,11-12,15-16,28,31H,3,5-6,10H2,1H3,(H,26,32)(H,29,33)/t15-,16+/m1/s1
InChIKeyINWJWOWLPHRPRQ-CVEARBPZSA-N
XLogP4.12
TPSA146.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide (CID 177375222) is N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCC[C@H](NC(=O)c2cncc3cccc(O)c23)C1.
What is the InChIKey of N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide?
The InChIKey is INWJWOWLPHRPRQ-CVEARBPZSA-N. The full InChI is InChI=1S/C24H24BrN5O5/c1-26-23(32)17-8-14(25)9-19(30(34)35)22(17)28-15-5-3-6-16(10-15)29-24(33)18-12-27-11-13-4-2-7-20(31)21(13)18/h2,4,7-9,11-12,15-16,28,31H,3,5-6,10H2,1H3,(H,26,32)(H,29,33)/t15-,16+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide?
N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide has a molecular weight of 542.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide is sourced from PubChem (CID 177375222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).