(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H17N5O2 — CID 95144384

IUPAC(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1ccn2ncc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)c12
InChIInChI=1S/C17H17N5O2/c1-20-6-7-22-16(20)13(9-19-22)17(24)21-10-12-5-3-2-4-11(12)8-14(21)15(18)23/h2-7,9,14H,8,10H2,1H3,(H2,18,23)/t14-/m0/s1
InChIKeyQOUMPYFKMUOVCL-AWEZNQCLSA-N
MW323.36 g/mol
LogP0.73
Rot. Bonds2

About (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95144384) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95144384
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1ccn2ncc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)c12
InChIInChI=1S/C17H17N5O2/c1-20-6-7-22-16(20)13(9-19-22)17(24)21-10-12-5-3-2-4-11(12)8-14(21)15(18)23/h2-7,9,14H,8,10H2,1H3,(H2,18,23)/t14-/m0/s1
InChIKeyQOUMPYFKMUOVCL-AWEZNQCLSA-N
XLogP0.73
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50981337
(3S)-2-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580741
N,1-dimethyl-N-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]imidazo[2,1-e]pyrazole-7-carboxamide
CID 95398948
N,1-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]imidazo[2,1-e]pyrazole-7-carboxamide
CID 95398947
(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92614568
(3S)-2-(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136580771
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70166082
(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95044684
(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136581686

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95144384) is (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cn1ccn2ncc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)c12.
What is the InChIKey of (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QOUMPYFKMUOVCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-20-6-7-22-16(20)13(9-19-22)17(24)21-10-12-5-3-2-4-11(12)8-14(21)15(18)23/h2-7,9,14H,8,10H2,1H3,(H2,18,23)/t14-/m0/s1.
What are the key properties of (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95144384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).