[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate

C32H31N5O4 — CID 20739985

IUPAC[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(C1)CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2
InChIInChI=1S/C32H31N5O4/c1-19(38)41-32-16-20-12-21(17-32)15-31(14-20,18-32)30(40)34-24-8-5-22(6-9-24)28-35-25-10-7-23(13-26(25)36-28)29(39)37-27-4-2-3-11-33-27/h2-11,13,20-21H,12,14-18H2,1H3,(H,34,40)(H,35,36)(H,33,37,39)
InChIKeyRXDOEJLOWQNIDV-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.72
Rot. Bonds6

About [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate

[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate (PubChem CID 20739985) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate.

Molecular Properties

Compound Name[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate
PubChem CID20739985
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate
SMILESCC(=O)OC12CC3CC(C1)CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2
InChIInChI=1S/C32H31N5O4/c1-19(38)41-32-16-20-12-21(17-32)15-31(14-20,18-32)30(40)34-24-8-5-22(6-9-24)28-35-25-10-7-23(13-26(25)36-28)29(39)37-27-4-2-3-11-33-27/h2-11,13,20-21H,12,14-18H2,1H3,(H,34,40)(H,35,36)(H,33,37,39)
InChIKeyRXDOEJLOWQNIDV-UHFFFAOYSA-N
XLogP5.72
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dabigatran Etexilate
CID 135565674
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Avp-13358
CID 9805635
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11386630
2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 10274480
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955
2-[4-(adamantane-1-carbonylamino)-2-fluorophenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11306774
[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate
CID 11330285
N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]pyridine-2-carboxamide
CID 11755410
2-[4-[(4-oxoadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 20739940

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate?
The IUPAC name of [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate (CID 20739985) is [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate.
What is the SMILES notation for [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate?
The canonical SMILES for [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate is CC(=O)OC12CC3CC(C1)CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2.
What is the InChIKey of [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate?
The InChIKey is RXDOEJLOWQNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-19(38)41-32-16-20-12-21(17-32)15-31(14-20,18-32)30(40)34-24-8-5-22(6-9-24)28-35-25-10-7-23(13-26(25)36-28)29(39)37-27-4-2-3-11-33-27/h2-11,13,20-21H,12,14-18H2,1H3,(H,34,40)(H,35,36)(H,33,37,39).
What are the key properties of [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate?
[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate has a molecular weight of 549.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate is sourced from PubChem (CID 20739985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).