tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate

C28H31N5O4 — CID 23729888

IUPACtert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(=O)[C@@H](C6)C5)cc3)[nH]c2cn1
InChIInChI=1S/C28H31N5O4/c1-27(2,3)37-26(36)33-22-10-20-21(14-29-22)32-24(31-20)16-4-6-19(7-5-16)30-25(35)28-11-15-8-17(12-28)23(34)18(9-15)13-28/h4-7,10,14-15,17-18H,8-9,11-13H2,1-3H3,(H,30,35)(H,31,32)(H,29,33,36)/t15?,17-,18+,28?
InChIKeyDKAQRTNZQDTKRC-VRMCILJBSA-N
MW501.59 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate

tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 23729888) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID23729888
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nametert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(=O)[C@@H](C6)C5)cc3)[nH]c2cn1
InChIInChI=1S/C28H31N5O4/c1-27(2,3)37-26(36)33-22-10-20-21(14-29-22)32-24(31-20)16-4-6-19(7-5-16)30-25(35)28-11-15-8-17(12-28)23(34)18(9-15)13-28/h4-7,10,14-15,17-18H,8-9,11-13H2,1-3H3,(H,30,35)(H,31,32)(H,29,33,36)/t15?,17-,18+,28?
InChIKeyDKAQRTNZQDTKRC-VRMCILJBSA-N
XLogP5.31
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-(adamantane-1-carbonylamino)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate;hydrochloride
CID 23730238
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-[(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
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955
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
N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
N-[4-[6-[(4-fluorobenzoyl)amino]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]cycloheptanecarboxamide
CID 71131023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate (CID 23729888) is tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(=O)[C@@H](C6)C5)cc3)[nH]c2cn1.
What is the InChIKey of tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is DKAQRTNZQDTKRC-VRMCILJBSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-27(2,3)37-26(36)33-22-10-20-21(14-29-22)32-24(31-20)16-4-6-19(7-5-16)30-25(35)28-11-15-8-17(12-28)23(34)18(9-15)13-28/h4-7,10,14-15,17-18H,8-9,11-13H2,1-3H3,(H,30,35)(H,31,32)(H,29,33,36)/t15?,17-,18+,28?.
What are the key properties of tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate?
tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[(3R,5S)-4-oxoadamantane-1-carbonyl]amino]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 23729888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).