(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H20N2O6 — CID 91100420

IUPAC(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC[C@H]1Cc2ccc([N+](=O)[O-])cc2C(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O6/c1-9-7-10-5-6-11(18(22)23)8-12(10)13(14(19)20)17(9)15(21)24-16(2,3)4/h5-6,8-9,13H,7H2,1-4H3,(H,19,20)/t9-,13?/m0/s1
InChIKeyKEABTKLSXNKSFX-LLTODGECSA-N
MW336.34 g/mol
LogP2.90
Rot. Bonds2

About (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91100420) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID91100420
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESC[C@H]1Cc2ccc([N+](=O)[O-])cc2C(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O6/c1-9-7-10-5-6-11(18(22)23)8-12(10)13(14(19)20)17(9)15(21)24-16(2,3)4/h5-6,8-9,13H,7H2,1-4H3,(H,19,20)/t9-,13?/m0/s1
InChIKeyKEABTKLSXNKSFX-LLTODGECSA-N
XLogP2.90
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
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'}

Analyze (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129108141
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 91100420) is (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C[C@H]1Cc2ccc([N+](=O)[O-])cc2C(C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KEABTKLSXNKSFX-LLTODGECSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-9-7-10-5-6-11(18(22)23)8-12(10)13(14(19)20)17(9)15(21)24-16(2,3)4/h5-6,8-9,13H,7H2,1-4H3,(H,19,20)/t9-,13?/m0/s1.
What are the key properties of (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 91100420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).