N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

C26H33N3O4S — CID 93076268

IUPACN-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-3-25(30)27-21-8-10-22(11-9-21)34(32,33)29-17-14-20-6-4-5-7-23(20)24(29)18-26(31)28-15-12-19(2)13-16-28/h4-11,19,24H,3,12-18H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyHPADEXQGEGOZBD-DEOSSOPVSA-N
MW483.63 g/mol
LogP3.97
Rot. Bonds6

About N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 93076268) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
PubChem CID93076268
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC NameN-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N3O4S/c1-3-25(30)27-21-8-10-22(11-9-21)34(32,33)29-17-14-20-6-4-5-7-23(20)24(29)18-26(31)28-15-12-19(2)13-16-28/h4-11,19,24H,3,12-18H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyHPADEXQGEGOZBD-DEOSSOPVSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012684
N-[4-[[1-[2-(cyclopropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012687
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686
N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076292
N-[4-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012688
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
N-[4-[[(1S)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 93076290
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The IUPAC name of N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 93076268) is N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
The InChIKey is HPADEXQGEGOZBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-25(30)27-21-8-10-22(11-9-21)34(32,33)29-17-14-20-6-4-5-7-23(20)24(29)18-26(31)28-15-12-19(2)13-16-28/h4-11,19,24H,3,12-18H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?
N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 483.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 93076268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).