(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H33N3O5 — CID 66573783

IUPAC(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-32(25-10-12-26(13-11-25)33-17-18-39-21-30(33)36)31(37)28-19-23-5-3-4-6-24(23)20-34(28)29(35)16-9-22-7-14-27(38-2)15-8-22/h3-8,10-15,28H,9,16-21H2,1-2H3/t28-/m0/s1
InChIKeyCICWPVIWBHKZRY-NDEPHWFRSA-N
MW527.62 g/mol
LogP3.61
Rot. Bonds7

About (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 66573783) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID66573783
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-32(25-10-12-26(13-11-25)33-17-18-39-21-30(33)36)31(37)28-19-23-5-3-4-6-24(23)20-34(28)29(35)16-9-22-7-14-27(38-2)15-8-22/h3-8,10-15,28H,9,16-21H2,1-2H3/t28-/m0/s1
InChIKeyCICWPVIWBHKZRY-NDEPHWFRSA-N
XLogP3.61
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51936260
(3S)-N-methyl-2-(4-methylbenzoyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 66573589
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
(2R)-1-[3-(4-methoxyphenyl)propanoyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429031
methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8591025
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143374
3-(4-methylphenyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 110617653
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143332
1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
CID 23985481
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 66573783) is (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N(C)c2ccc(N3CCOCC3=O)cc2)cc1.
What is the InChIKey of (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CICWPVIWBHKZRY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-32(25-10-12-26(13-11-25)33-17-18-39-21-30(33)36)31(37)28-19-23-5-3-4-6-24(23)20-34(28)29(35)16-9-22-7-14-27(38-2)15-8-22/h3-8,10-15,28H,9,16-21H2,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(4-methoxyphenyl)propanoyl]-N-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 66573783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).