N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

C16H22N3O6S- — CID 91895891

IUPACN-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/p-1/t13-/m1/s1
InChIKeyPPSSYXOFPICMQD-CYBMUJFWSA-M
MW384.43 g/mol
LogP0.97
Rot. Bonds3

About N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (PubChem CID 91895891) has the molecular formula C16H22N3O6S- and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.

Molecular Properties

Compound NameN-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
PubChem CID91895891
Molecular FormulaC16H22N3O6S-
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC NameN-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/p-1/t13-/m1/s1
InChIKeyPPSSYXOFPICMQD-CYBMUJFWSA-M
XLogP0.97
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate with MolForge

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Related Compounds

[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
CID 11165472
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895888
N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895890
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426380
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The IUPAC name of N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (CID 91895891) is N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.
What is the SMILES notation for N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The canonical SMILES for N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is CNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The InChIKey is PPSSYXOFPICMQD-CYBMUJFWSA-M. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/p-1/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate has a molecular weight of 384.43 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is sourced from PubChem (CID 91895891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).