N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

C22H26N3O5S- — CID 91895890

IUPACN-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCCCc1ccccc1
InChIInChI=1S/C22H27N3O5S/c1-23-22(27)20-14-17-11-12-19(24-31(28,29)30)13-18(17)15-25(20)21(26)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-13,20,24H,5-6,9-10,14-15H2,1H3,(H,23,27)(H,28,29,30)/p-1/t20-/m0/s1
InChIKeyBUGCOTXUDZQDNO-FQEVSTJZSA-M
MW444.53 g/mol
LogP1.97
Rot. Bonds8

About N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (PubChem CID 91895890) has the molecular formula C22H26N3O5S- and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.

Molecular Properties

Compound NameN-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
PubChem CID91895890
Molecular FormulaC22H26N3O5S-
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCCCc1ccccc1
InChIInChI=1S/C22H27N3O5S/c1-23-22(27)20-14-17-11-12-19(24-31(28,29)30)13-18(17)15-25(20)21(26)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-13,20,24H,5-6,9-10,14-15H2,1H3,(H,23,27)(H,28,29,30)/p-1/t20-/m0/s1
InChIKeyBUGCOTXUDZQDNO-FQEVSTJZSA-M
XLogP1.97
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895888
N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895891
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 138002348
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
CID 11165472
(3S)-N-methyl-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136813074
(2S)-N-(7-acetamido-9,9-dipentylfluoren-2-yl)-4-oxo-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 155017409
(2S)-1-(4-phenylbutanoyl)-4-sulfanylidenepyrrolidine-2-carboxylic acid
CID 18638482
(3R)-2-[3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126418555
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3S)-2-[2-(3,5-dimethoxy-4-methylphenyl)-2-oxoacetyl]-N-(4-phenylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966338
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The IUPAC name of N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (CID 91895890) is N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.
What is the SMILES notation for N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The canonical SMILES for N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCCCc1ccccc1.
What is the InChIKey of N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The InChIKey is BUGCOTXUDZQDNO-FQEVSTJZSA-M. The full InChI is InChI=1S/C22H27N3O5S/c1-23-22(27)20-14-17-11-12-19(24-31(28,29)30)13-18(17)15-25(20)21(26)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-13,20,24H,5-6,9-10,14-15H2,1H3,(H,23,27)(H,28,29,30)/p-1/t20-/m0/s1.
What are the key properties of N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate has a molecular weight of 444.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is sourced from PubChem (CID 91895890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).