(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20N4O4 — CID 55934902

IUPAC(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H20N4O4/c1-12-6-7-15(23(26)27)9-16(12)21-18(24)11-22-10-14-5-3-2-4-13(14)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1
InChIKeyKJJCHCRKETUZDH-KRWDZBQOSA-N
MW368.39 g/mol
LogP1.75
Rot. Bonds5

About (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55934902) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55934902
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H20N4O4/c1-12-6-7-15(23(26)27)9-16(12)21-18(24)11-22-10-14-5-3-2-4-13(14)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1
InChIKeyKJJCHCRKETUZDH-KRWDZBQOSA-N
XLogP1.75
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381750
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51540000
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
(3S)-2-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40794927
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 99786725
2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51203214
2-(2-methylindol-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4153492
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270513

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55934902) is (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KJJCHCRKETUZDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12-6-7-15(23(26)27)9-16(12)21-18(24)11-22-10-14-5-3-2-4-13(14)8-17(22)19(20)25/h2-7,9,17H,8,10-11H2,1H3,(H2,20,25)(H,21,24)/t17-/m0/s1.
What are the key properties of (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55934902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).