N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C31H39N3O5S — CID 121373729

IUPACN-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4cccc(OC)c4)C(C)(C)C)ccc3C2)cc1
InChIInChI=1S/C31H39N3O5S/c1-31(2,3)33(21-23-7-6-8-28(19-23)39-5)18-16-32-30(35)25-9-10-26-22-34(17-15-24(26)20-25)40(36,37)29-13-11-27(38-4)12-14-29/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,32,35)
InChIKeyHBRBZFIMZFSCSS-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.48
Rot. Bonds10

About N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 121373729) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID121373729
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC NameN-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4cccc(OC)c4)C(C)(C)C)ccc3C2)cc1
InChIInChI=1S/C31H39N3O5S/c1-31(2,3)33(21-23-7-6-8-28(19-23)39-5)18-16-32-30(35)25-9-10-26-22-34(17-15-24(26)20-25)40(36,37)29-13-11-27(38-4)12-14-29/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,32,35)
InChIKeyHBRBZFIMZFSCSS-UHFFFAOYSA-N
XLogP4.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
CID 121373726
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969119
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 18571768
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
N-[3-(3-methoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705004
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 121373729) is N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is COc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4cccc(OC)c4)C(C)(C)C)ccc3C2)cc1.
What is the InChIKey of N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is HBRBZFIMZFSCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-31(2,3)33(21-23-7-6-8-28(19-23)39-5)18-16-32-30(35)25-9-10-26-22-34(17-15-24(26)20-25)40(36,37)29-13-11-27(38-4)12-14-29/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,32,35).
What are the key properties of N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 565.74 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 121373729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).