tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride

C28H34ClN5O3 — CID 23730238

IUPACtert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-27(2,3)36-26(35)33-23-11-21-22(15-29-23)32-24(31-21)19-4-6-20(7-5-19)30-25(34)28-12-16-8-17(13-28)10-18(9-16)14-28;/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,30,34)(H,31,32)(H,29,33,35);1H
InChIKeyWYNWHMZEAGMQQM-UHFFFAOYSA-N
MW524.07 g/mol
LogP6.55
Rot. Bonds4

About tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride

tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride (PubChem CID 23730238) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride
PubChem CID23730238
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Nametert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1.Cl
InChIInChI=1S/C28H33N5O3.ClH/c1-27(2,3)36-26(35)33-23-11-21-22(15-29-23)32-24(31-21)19-4-6-20(7-5-19)30-25(34)28-12-16-8-17(13-28)10-18(9-16)14-28;/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,30,34)(H,31,32)(H,29,33,35);1H
InChIKeyWYNWHMZEAGMQQM-UHFFFAOYSA-N
XLogP6.55
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate
CID 23729888
N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4175168
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
N-[4-(4-chloro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]adamantane-1-carboxamide
CID 11742104
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 11318815
N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10142190
N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 20695068
N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide;N-[4-(6-acetamido-1H-benzimidazol-2-yl)phenyl]cyclopentanecarboxamide;N-[2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide;N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;bis(N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide);N-[2-[4-(cyclopentanecarbonylamino)phenyl]-3H-benzimidazol-5-yl]cycloheptanecarboxamide
CID 160657271
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955
N-[4-[6-[(7-methyl-2-oxotricyclo[3.3.1.01,3]nonane-5-carbonyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]pyridine-2-carboxamide
CID 143611670
N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride (CID 23730238) is tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2cn1.Cl.
What is the InChIKey of tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride?
The InChIKey is WYNWHMZEAGMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.ClH/c1-27(2,3)36-26(35)33-23-11-21-22(15-29-23)32-24(31-21)19-4-6-20(7-5-19)30-25(34)28-12-16-8-17(13-28)10-18(9-16)14-28;/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,30,34)(H,31,32)(H,29,33,35);1H.
What are the key properties of tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride?
tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride has a molecular weight of 524.07 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride is sourced from PubChem (CID 23730238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).