benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

C30H28N6O5 — CID 155561476

IUPACbenzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccc4ccccc4n3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C30H28N6O5/c1-40-25-17-21(27(31)37)16-24-26(25)36(15-7-14-32-30(39)41-18-19-8-3-2-4-9-19)29(34-24)35-28(38)23-13-12-20-10-5-6-11-22(20)33-23/h2-6,8-13,16-17H,7,14-15,18H2,1H3,(H2,31,37)(H,32,39)(H,34,35,38)
InChIKeyMMSWZBRAWODTFT-UHFFFAOYSA-N
MW552.59 g/mol
LogP4.26
Rot. Bonds10

About benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155561476) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
PubChem CID155561476
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Namebenzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccc4ccccc4n3)n(CCCNC(=O)OCc3ccccc3)c12
InChIInChI=1S/C30H28N6O5/c1-40-25-17-21(27(31)37)16-24-26(25)36(15-7-14-32-30(39)41-18-19-8-3-2-4-9-19)29(34-24)35-28(38)23-13-12-20-10-5-6-11-22(20)33-23/h2-6,8-13,16-17H,7,14-15,18H2,1H3,(H2,31,37)(H,32,39)(H,34,35,38)
InChIKeyMMSWZBRAWODTFT-UHFFFAOYSA-N
XLogP4.26
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
CID 155797704
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175087666
benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154942080
benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154941822
cyclopentyl N-[3-[5-carbamoyl-2-[(2,5-dimethylfuran-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 147998761
benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175088023
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842
[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate
CID 170007519
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
CID 175550862
2-(3-oxomorpholin-4-yl)ethyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 147800185

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (CID 155561476) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3ccc4ccccc4n3)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is MMSWZBRAWODTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-40-25-17-21(27(31)37)16-24-26(25)36(15-7-14-32-30(39)41-18-19-8-3-2-4-9-19)29(34-24)35-28(38)23-13-12-20-10-5-6-11-22(20)33-23/h2-6,8-13,16-17H,7,14-15,18H2,1H3,(H2,31,37)(H,32,39)(H,34,35,38).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 552.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155561476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).