(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one

C24H26ClN5O2 — CID 56858711

IUPAC(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIInChI=1S/C24H26ClN5O2/c25-18-8-9-21-28-22(24(32)29-12-10-16-5-1-2-6-17(16)14-29)20(30(21)15-18)13-27-19-7-3-4-11-26-23(19)31/h1-2,5-6,8-9,15,19,27H,3-4,7,10-14H2,(H,26,31)/t19-/m0/s1
InChIKeyHHMHQTBRRCQPJV-IBGZPJMESA-N
MW451.96 g/mol
LogP2.94
Rot. Bonds4

About (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one

(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one (PubChem CID 56858711) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one
PubChem CID56858711
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIInChI=1S/C24H26ClN5O2/c25-18-8-9-21-28-22(24(32)29-12-10-16-5-1-2-6-17(16)14-29)20(30(21)15-18)13-27-19-7-3-4-11-26-23(19)31/h1-2,5-6,8-9,15,19,27H,3-4,7,10-14H2,(H,26,31)/t19-/m0/s1
InChIKeyHHMHQTBRRCQPJV-IBGZPJMESA-N
XLogP2.94
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one with MolForge

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Related Compounds

[6-chloro-3-[(4-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24817599
[6-chloro-3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42513030
[6-chloro-3-[[2-hydroxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28665695
(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 157018467
6-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 39122290
azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42591908
5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138994211
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42513954
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
[6-chloro-3-[[2-(4-hydroxypiperidin-1-yl)ethylamino]methyl]imidazo[1,2-a]pyridin-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 74558862
N-cyclopentyl-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 109068289

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one (CID 56858711) is (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one is O=C1NCCCC[C@@H]1NCc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12.
What is the InChIKey of (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one?
The InChIKey is HHMHQTBRRCQPJV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClN5O2/c25-18-8-9-21-28-22(24(32)29-12-10-16-5-1-2-6-17(16)14-29)20(30(21)15-18)13-27-19-7-3-4-11-26-23(19)31/h1-2,5-6,8-9,15,19,27H,3-4,7,10-14H2,(H,26,31)/t19-/m0/s1.
What are the key properties of (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one?
(3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one has a molecular weight of 451.96 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methylamino]azepan-2-one is sourced from PubChem (CID 56858711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).