methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate

C20H23N3O3 — CID 98207637

IUPACmethyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)c4ccc5nc[nH]c5c4)(C3)C1)C2
InChIInChI=1S/C20H23N3O3/c1-26-18(25)19-6-12-4-13(7-19)9-20(8-12,10-19)23-17(24)14-2-3-15-16(5-14)22-11-21-15/h2-3,5,11-13H,4,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-,19?,20?/m0/s1
InChIKeyHKXCGNQXAFDCHB-BHRWCRGXSA-N
MW353.42 g/mol
LogP2.80
Rot. Bonds3

About methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate

methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate (PubChem CID 98207637) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
PubChem CID98207637
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)c4ccc5nc[nH]c5c4)(C3)C1)C2
InChIInChI=1S/C20H23N3O3/c1-26-18(25)19-6-12-4-13(7-19)9-20(8-12,10-19)23-17(24)14-2-3-15-16(5-14)22-11-21-15/h2-3,5,11-13H,4,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-,19?,20?/m0/s1
InChIKeyHKXCGNQXAFDCHB-BHRWCRGXSA-N
XLogP2.80
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
CID 98207621
N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3H-benzimidazole-5-carboxamide
CID 97324759
N-(3,5-dimethylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 64722974
N-(3-aminocyclobutyl)-3H-benzimidazole-5-carboxamide
CID 43594956
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
methyl 1-(3H-benzimidazol-5-yl)cyclopropane-1-carboxylate
CID 116964016
N-[4-(hydroxymethyl)oxan-4-yl]-3H-benzimidazole-5-carboxamide
CID 106297402
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3H-benzimidazole-5-carboxamide
CID 111697069
N-[2-(hydroxymethyl)cyclopentyl]-3H-benzimidazole-5-carboxamide
CID 103856996
N-(2-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 106995338

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate?
The IUPAC name of methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate (CID 98207637) is methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate is COC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)c4ccc5nc[nH]c5c4)(C3)C1)C2.
What is the InChIKey of methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate?
The InChIKey is HKXCGNQXAFDCHB-BHRWCRGXSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-18(25)19-6-12-4-13(7-19)9-20(8-12,10-19)23-17(24)14-2-3-15-16(5-14)22-11-21-15/h2-3,5,11-13H,4,6-10H2,1H3,(H,21,22)(H,23,24)/t12-,13-,19?,20?/m0/s1.
What are the key properties of methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate?
methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate is sourced from PubChem (CID 98207637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).