(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22ClN5O2 — CID 55936235

IUPAC(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2/c23-18-8-4-3-7-17(18)13-28-20(9-10-25-28)26-21(29)14-27-12-16-6-2-1-5-15(16)11-19(27)22(24)30/h1-10,19H,11-14H2,(H2,24,30)(H,26,29)/t19-/m0/s1
InChIKeyJJWWJIFYCWEMCF-IBGZPJMESA-N
MW423.90 g/mol
LogP2.44
Rot. Bonds6

About (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55936235) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55936235
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2/c23-18-8-4-3-7-17(18)13-28-20(9-10-25-28)26-21(29)14-27-12-16-6-2-1-5-15(16)11-19(27)22(24)30/h1-10,19H,11-14H2,(H2,24,30)(H,26,29)/t19-/m0/s1
InChIKeyJJWWJIFYCWEMCF-IBGZPJMESA-N
XLogP2.44
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55936235) is (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccnn1Cc1ccccc1Cl.
What is the InChIKey of (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JJWWJIFYCWEMCF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-18-8-4-3-7-17(18)13-28-20(9-10-25-28)26-21(29)14-27-12-16-6-2-1-5-15(16)11-19(27)22(24)30/h1-10,19H,11-14H2,(H2,24,30)(H,26,29)/t19-/m0/s1.
What are the key properties of (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55936235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).