(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H35ClN6O3 — CID 59871942

IUPAC(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN1N=C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3NCc4ccccc4C3N)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C33H35ClN6O3/c1-39-32(43)33(18-22-7-3-2-4-8-22)20-40(16-15-27(33)38-39)31(42)26(17-21-11-13-24(34)14-12-21)37-30(41)29-28(35)25-10-6-5-9-23(25)19-36-29/h2-14,26,28-29,36H,15-20,35H2,1H3,(H,37,41)/t26-,28?,29-,33?/m1/s1
InChIKeyRYGFPUAQNBONEA-OTJHEASSSA-N
MW599.14 g/mol
LogP2.83
Rot. Bonds7

About (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 59871942) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID59871942
Molecular FormulaC33H35ClN6O3
Molecular Weight599.14 g/mol
Exact Mass598.25
IUPAC Name(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN1N=C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3NCc4ccccc4C3N)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C33H35ClN6O3/c1-39-32(43)33(18-22-7-3-2-4-8-22)20-40(16-15-27(33)38-39)31(42)26(17-21-11-13-24(34)14-12-21)37-30(41)29-28(35)25-10-6-5-9-23(25)19-36-29/h2-14,26,28-29,36H,15-20,35H2,1H3,(H,37,41)/t26-,28?,29-,33?/m1/s1
InChIKeyRYGFPUAQNBONEA-OTJHEASSSA-N
XLogP2.83
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.14
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxobutan-2-yl]-2-amino-2-methylpropanamide
CID 159639908
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3,5-dichlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 118862690
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
CID 23377711
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 118862733
3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride
CID 162261108
[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] carbamate
CID 175146853
tert-butyl N-[1-[[1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-chlorophenoxy)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 175145831
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-aminopropanamide
CID 142974949
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol
CID 90685315
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 121305019
3-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
CID 10280257
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 118862719

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 59871942) is (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN1N=C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3NCc4ccccc4C3N)CC2(Cc2ccccc2)C1=O.
What is the InChIKey of (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is RYGFPUAQNBONEA-OTJHEASSSA-N. The full InChI is InChI=1S/C33H35ClN6O3/c1-39-32(43)33(18-22-7-3-2-4-8-22)20-40(16-15-27(33)38-39)31(42)26(17-21-11-13-24(34)14-12-21)37-30(41)29-28(35)25-10-6-5-9-23(25)19-36-29/h2-14,26,28-29,36H,15-20,35H2,1H3,(H,37,41)/t26-,28?,29-,33?/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 599.14 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 59871942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).