N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C29H35N3O3S — CID 45479160

IUPACN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIInChI=1S/C29H35N3O3S/c1-22(2)31(20-24-7-5-4-6-8-24)18-16-30-29(33)26-11-12-27-21-32(17-15-25(27)19-26)36(34,35)28-13-9-23(3)10-14-28/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,30,33)
InChIKeyUOSIKGNCJCOVJD-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.38
Rot. Bonds9

About N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 45479160) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID45479160
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIInChI=1S/C29H35N3O3S/c1-22(2)31(20-24-7-5-4-6-8-24)18-16-30-29(33)26-11-12-27-21-32(17-15-25(27)19-26)36(34,35)28-13-9-23(3)10-14-28/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,30,33)
InChIKeyUOSIKGNCJCOVJD-UHFFFAOYSA-N
XLogP4.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 45479160) is N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1.
What is the InChIKey of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is UOSIKGNCJCOVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-22(2)31(20-24-7-5-4-6-8-24)18-16-30-29(33)26-11-12-27-21-32(17-15-25(27)19-26)36(34,35)28-13-9-23(3)10-14-28/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propan-2-yl)amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 45479160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).