[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate

C31H32N4O5S — CID 77460992

IUPAC[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
SMILESCOc1ccc(CN(Cc2ccc(C(=O)N3CCc4ccc(OS(N)(=O)=O)cc4C3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C31H32N4O5S/c1-39-29-12-7-24(8-13-29)20-34(22-28-4-2-3-16-33-28)19-23-5-9-26(10-6-23)31(36)35-17-15-25-11-14-30(18-27(25)21-35)40-41(32,37)38/h2-14,16,18H,15,17,19-22H2,1H3,(H2,32,37,38)
InChIKeyGKURPGMLDXAMEO-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.07
Rot. Bonds10

About [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate

[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate (PubChem CID 77460992) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate.

Molecular Properties

Compound Name[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
PubChem CID77460992
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate
SMILESCOc1ccc(CN(Cc2ccc(C(=O)N3CCc4ccc(OS(N)(=O)=O)cc4C3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C31H32N4O5S/c1-39-29-12-7-24(8-13-29)20-34(22-28-4-2-3-16-33-28)19-23-5-9-26(10-6-23)31(36)35-17-15-25-11-14-30(18-27(25)21-35)40-41(32,37)38/h2-14,16,18H,15,17,19-22H2,1H3,(H2,32,37,38)
InChIKeyGKURPGMLDXAMEO-UHFFFAOYSA-N
XLogP4.07
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate?
The IUPAC name of [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate (CID 77460992) is [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate.
What is the SMILES notation for [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate?
The canonical SMILES for [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate is COc1ccc(CN(Cc2ccc(C(=O)N3CCc4ccc(OS(N)(=O)=O)cc4C3)cc2)Cc2ccccn2)cc1.
What is the InChIKey of [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate?
The InChIKey is GKURPGMLDXAMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-39-29-12-7-24(8-13-29)20-34(22-28-4-2-3-16-33-28)19-23-5-9-26(10-6-23)31(36)35-17-15-25-11-14-30(18-27(25)21-35)40-41(32,37)38/h2-14,16,18H,15,17,19-22H2,1H3,(H2,32,37,38).
What are the key properties of [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate?
[2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate has a molecular weight of 572.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(4-methoxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl] sulfamate is sourced from PubChem (CID 77460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).