6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide

C28H30N6O3 — CID 138664131

IUPAC6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3C2)cc1
InChIInChI=1S/C28H30N6O3/c29-13-19-5-7-21(8-6-19)27(36)31-23-9-10-26-32-25(18-34(26)16-23)28(37)30-14-24(35)17-33-12-11-20-3-1-2-4-22(20)15-33/h1-8,18,23-24,35H,9-12,14-17H2,(H,30,37)(H,31,36)/t23?,24-/m0/s1
InChIKeyCTXPSPXOULYMNO-CGAIIQECSA-N
MW498.59 g/mol
LogP1.65
Rot. Bonds7

About 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide

6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138664131) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138664131
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3C2)cc1
InChIInChI=1S/C28H30N6O3/c29-13-19-5-7-21(8-6-19)27(36)31-23-9-10-26-32-25(18-34(26)16-23)28(37)30-14-24(35)17-33-12-11-20-3-1-2-4-22(20)15-33/h1-8,18,23-24,35H,9-12,14-17H2,(H,30,37)(H,31,36)/t23?,24-/m0/s1
InChIKeyCTXPSPXOULYMNO-CGAIIQECSA-N
XLogP1.65
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Related Compounds

6-(cyclobutanecarbonylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634502
6-cyclopropyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634545
6-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 138664132
(6S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634387
6-N-(2-aminoethyl)-2-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2,6-dicarboxamide
CID 138663594
(6S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634463
6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634388
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carboxamide
CID 138634296
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide;7-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid;iodide
CID 163749776
methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 138663498
6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634515

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (CID 138664131) is 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide is N#Cc1ccc(C(=O)NC2CCc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3C2)cc1.
What is the InChIKey of 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is CTXPSPXOULYMNO-CGAIIQECSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-13-19-5-7-21(8-6-19)27(36)31-23-9-10-26-32-25(18-34(26)16-23)28(37)30-14-24(35)17-33-12-11-20-3-1-2-4-22(20)15-33/h1-8,18,23-24,35H,9-12,14-17H2,(H,30,37)(H,31,36)/t23?,24-/m0/s1.
What are the key properties of 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide?
6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyanobenzoyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).