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

C24H24BrN5O4 — CID 164820586

IUPACN-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCCC[C@H]1NC(=O)c1cncc2ccccc12
InChIInChI=1S/C24H24BrN5O4/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/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m0/s1
InChIKeyBPLNOSFMIIASSJ-VQTJNVASSA-N
MW526.39 g/mol
LogP4.42
Rot. Bonds6

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

N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide (PubChem CID 164820586) has the molecular formula C24H24BrN5O4 and a molecular weight of 526.39 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
PubChem CID164820586
Molecular FormulaC24H24BrN5O4
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC NameN-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCCC[C@H]1NC(=O)c1cncc2ccccc12
InChIInChI=1S/C24H24BrN5O4/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/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m0/s1
InChIKeyBPLNOSFMIIASSJ-VQTJNVASSA-N
XLogP4.42
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

WU-04
CID 156774920
N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-7-hydroxyisoquinoline-4-carboxamide
CID 164820579
N-[(1S,3R)-3-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]-5-hydroxyisoquinoline-4-carboxamide
CID 177375222
US20250042889, Example 9
CID 167506007
US20250042889, Example 6
CID 167506011
US20250042889, Example 1
CID 167506020
US20250042889, Example 23
CID 171773907
US20250042889, Example 32
CID 171773915
US20250042889, Example 337
CID 171773916
US20250042889, Example 36
CID 171773920
US20250042889, Example 368
CID 171851710
US20250042889, Example 22
CID 175680579

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide (CID 164820586) is N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCCC[C@H]1NC(=O)c1cncc2ccccc12.
What is the InChIKey of N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
The InChIKey is BPLNOSFMIIASSJ-VQTJNVASSA-N. The full InChI is InChI=1S/C24H24BrN5O4/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/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide?
N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide has a molecular weight of 526.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-bromo-2-(methylcarbamoyl)-6-nitroanilino]cyclohexyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 164820586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).