(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

C23H26N2O4 — CID 29147871

IUPAC(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C23H26N2O4/c1-24-21(26)13-18(22(24)15-7-5-4-6-8-15)23(27)25-10-9-16-11-19(28-2)20(29-3)12-17(16)14-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22+/m0/s1
InChIKeyTWAXKVFHZBGLEJ-PGRDOPGGSA-N
MW394.47 g/mol
LogP2.81
Rot. Bonds4

About (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one

(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one (PubChem CID 29147871) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
PubChem CID29147871
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C23H26N2O4/c1-24-21(26)13-18(22(24)15-7-5-4-6-8-15)23(27)25-10-9-16-11-19(28-2)20(29-3)12-17(16)14-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22+/m0/s1
InChIKeyTWAXKVFHZBGLEJ-PGRDOPGGSA-N
XLogP2.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
5-(3,4-dimethoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 70595524
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109139567
(4R,5R)-1-methyl-5-phenyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-2-one
CID 96544197
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
(2R,3R)-N-(2-methoxyphenyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29136953
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbutyl)pyrrolidin-2-one
CID 113185612
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one (CID 29147871) is (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one is COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccccc1)CC2.
What is the InChIKey of (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is TWAXKVFHZBGLEJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-24-21(26)13-18(22(24)15-7-5-4-6-8-15)23(27)25-10-9-16-11-19(28-2)20(29-3)12-17(16)14-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22+/m0/s1.
What are the key properties of (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one?
(4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 394.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 29147871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).