(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H33N3O4 — CID 100906200

IUPAC(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)CC2=O)c(OC)c1
InChIInChI=1S/C23H33N3O4/c1-29-18-8-9-20(21(13-18)30-2)26-15-17(12-22(26)27)23(28)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,13,16-17,19H,3-7,10-12,14-15H2,1-2H3,(H,24,28)/t16-,17-,19+/m1/s1
InChIKeyZRKBYTNENHBEQG-LMMKCTJWSA-N
MW415.53 g/mol
LogP2.44
Rot. Bonds6

About (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 100906200) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID100906200
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)CC2=O)c(OC)c1
InChIInChI=1S/C23H33N3O4/c1-29-18-8-9-20(21(13-18)30-2)26-15-17(12-22(26)27)23(28)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,13,16-17,19H,3-7,10-12,14-15H2,1-2H3,(H,24,28)/t16-,17-,19+/m1/s1
InChIKeyZRKBYTNENHBEQG-LMMKCTJWSA-N
XLogP2.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110876784
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100905805
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 132936386
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 125122854
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
(3R)-1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9351564
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 91637213
1-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17187446
(3S)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 100899532
methyl 4-[[(3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 9317880
1-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51149994

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 100906200) is (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@@H]34)CC2=O)c(OC)c1.
What is the InChIKey of (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZRKBYTNENHBEQG-LMMKCTJWSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-29-18-8-9-20(21(13-18)30-2)26-15-17(12-22(26)27)23(28)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,13,16-17,19H,3-7,10-12,14-15H2,1-2H3,(H,24,28)/t16-,17-,19+/m1/s1.
What are the key properties of (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).