(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

C22H26N2O4 — CID 95096252

IUPAC(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-4-11-24-20(25)13-16-7-5-6-8-17(16)21(24)22(26)23-14-15-9-10-18(27-2)19(12-15)28-3/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyNYBGKBGJEDVOTM-NRFANRHFSA-N
MW382.46 g/mol
LogP2.86
Rot. Bonds7

About (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096252) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096252
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O4/c1-4-11-24-20(25)13-16-7-5-6-8-17(16)21(24)22(26)23-14-15-9-10-18(27-2)19(12-15)28-3/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyNYBGKBGJEDVOTM-NRFANRHFSA-N
XLogP2.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096579
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (CID 95096252) is (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is NYBGKBGJEDVOTM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-11-24-20(25)13-16-7-5-6-8-17(16)21(24)22(26)23-14-15-9-10-18(27-2)19(12-15)28-3/h5-10,12,21H,4,11,13-14H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).