(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H37ClN6O4 — CID 134311785

IUPAC(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C#N)CC2)ccc1Cl
InChIInChI=1S/C31H37ClN6O4/c1-20-16-24(6-7-25(20)32)35-30(41)26(10-13-33)36-31(42)27-17-22-4-2-3-5-23(22)19-38(27)29(40)9-8-28(39)37-14-11-21(18-34)12-15-37/h2-7,16,21,26-27H,8-15,17,19,33H2,1H3,(H,35,41)(H,36,42)/t26-,27-/m0/s1
InChIKeyFQDFUFZKYZKDPC-SVBPBHIXSA-N
MW593.13 g/mol
LogP2.92
Rot. Bonds9

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311785) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID134311785
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Name(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C#N)CC2)ccc1Cl
InChIInChI=1S/C31H37ClN6O4/c1-20-16-24(6-7-25(20)32)35-30(41)26(10-13-33)36-31(42)27-17-22-4-2-3-5-23(22)19-38(27)29(40)9-8-28(39)37-14-11-21(18-34)12-15-37/h2-7,16,21,26-27H,8-15,17,19,33H2,1H3,(H,35,41)(H,36,42)/t26-,27-/m0/s1
InChIKeyFQDFUFZKYZKDPC-SVBPBHIXSA-N
XLogP2.92
TPSA148.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperidin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134308164
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-piperazin-1-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312066
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-tert-butylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312059
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254197
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylpyrrolidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254193
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3-methyl-3-phenylazetidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311647
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311651
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146254192
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299659
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(5-azaspiro[3.4]octan-5-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299487
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(3,3-dimethylmorpholin-4-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311961
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-oxo-4-(2-propan-2-yloxyethylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299701

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311785) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CCC(C#N)CC2)ccc1Cl.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is FQDFUFZKYZKDPC-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-20-16-24(6-7-25(20)32)35-30(41)26(10-13-33)36-31(42)27-17-22-4-2-3-5-23(22)19-38(27)29(40)9-8-28(39)37-14-11-21(18-34)12-15-37/h2-7,16,21,26-27H,8-15,17,19,33H2,1H3,(H,35,41)(H,36,42)/t26-,27-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 593.13 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(4-cyanopiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).