methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H24N2O5 — CID 51936260

IUPACmethyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H24N2O5/c1-29-19-9-7-18(8-10-19)24-14-17(12-21(24)26)22(27)25-13-16-6-4-3-5-15(16)11-20(25)23(28)30-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyDVFSLGZDRQMWOG-YLJYHZDGSA-N
MW408.45 g/mol
LogP2.17
Rot. Bonds4

About methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 51936260) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID51936260
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H24N2O5/c1-29-19-9-7-18(8-10-19)24-14-17(12-21(24)26)22(27)25-13-16-6-4-3-5-15(16)11-20(25)23(28)30-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyDVFSLGZDRQMWOG-YLJYHZDGSA-N
XLogP2.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78837383
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(2R)-1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 125120890
1-(4-methoxyphenyl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42949160
(4R)-1-(4-methoxyphenyl)-4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 51724484
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
1-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329175
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 51936260) is methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DVFSLGZDRQMWOG-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-19-9-7-18(8-10-19)24-14-17(12-21(24)26)22(27)25-13-16-6-4-3-5-15(16)11-20(25)23(28)30-2/h3-10,17,20H,11-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 51936260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).