benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate

C30H36N8O5 — CID 175088023

IUPACbenzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
SMILESNC(=O)c1cc(OCCCN2CCOCC2)c2c(c1)nc(Nc1cccnn1)n2CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H36N8O5/c31-28(39)23-19-24-27(25(20-23)42-16-6-12-37-14-17-41-18-15-37)38(29(34-24)35-26-9-4-11-33-36-26)13-5-10-32-30(40)43-21-22-7-2-1-3-8-22/h1-4,7-9,11,19-20H,5-6,10,12-18,21H2,(H2,31,39)(H,32,40)(H,34,35,36)
InChIKeyDHFQLXSVSLHCCG-UHFFFAOYSA-N
MW588.67 g/mol
LogP3.09
Rot. Bonds14

About benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 175088023) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
PubChem CID175088023
Molecular FormulaC30H36N8O5
Molecular Weight588.67 g/mol
Exact Mass588.28
IUPAC Namebenzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
SMILESNC(=O)c1cc(OCCCN2CCOCC2)c2c(c1)nc(Nc1cccnn1)n2CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H36N8O5/c31-28(39)23-19-24-27(25(20-23)42-16-6-12-37-14-17-41-18-15-37)38(29(34-24)35-26-9-4-11-33-36-26)13-5-10-32-30(40)43-21-22-7-2-1-3-8-22/h1-4,7-9,11,19-20H,5-6,10,12-18,21H2,(H2,31,39)(H,32,40)(H,34,35,36)
InChIKeyDHFQLXSVSLHCCG-UHFFFAOYSA-N
XLogP3.09
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175087666
benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
CID 155797704
3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridazine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
CID 174227253
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155561476
3-[4-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridine-3-carbonylamino)benzimidazol-1-yl]but-2-enyl]-2-(pyridine-3-carbonylamino)imidazo[4,5-b]pyridine-6-carboxamide
CID 174227255
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(1,3-thiazole-2-carbonylamino)imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-1,3-thiazole-2-carboxamide
CID 171447121
7-methoxy-1-propyl-2-(pyridin-2-ylamino)benzimidazole-5-carboxamide
CID 175349387
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
N-[5-carbamoyl-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-6-methylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 178131469
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
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 176944568

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate (CID 175088023) is benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate is NC(=O)c1cc(OCCCN2CCOCC2)c2c(c1)nc(Nc1cccnn1)n2CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?
The InChIKey is DHFQLXSVSLHCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O5/c31-28(39)23-19-24-27(25(20-23)42-16-6-12-37-14-17-41-18-15-37)38(29(34-24)35-26-9-4-11-33-36-26)13-5-10-32-30(40)43-21-22-7-2-1-3-8-22/h1-4,7-9,11,19-20H,5-6,10,12-18,21H2,(H2,31,39)(H,32,40)(H,34,35,36).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 588.67 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-7-(3-morpholin-4-ylpropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 175088023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).