(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide

C27H39N3O5 — CID 126417723

IUPAC(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C27H39N3O5/c1-33-13-5-12-29(17-21-6-4-11-28-10-3-2-7-23(21)28)27(32)22-15-26(31)30(18-22)16-20-8-9-24-25(14-20)35-19-34-24/h8-9,14,21-23H,2-7,10-13,15-19H2,1H3/t21-,22-,23+/m0/s1
InChIKeyCXDCLIUEBVIFCZ-RJGXRXQPSA-N
MW485.63 g/mol
LogP2.89
Rot. Bonds9

About (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126417723) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126417723
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C27H39N3O5/c1-33-13-5-12-29(17-21-6-4-11-28-10-3-2-7-23(21)28)27(32)22-15-26(31)30(18-22)16-20-8-9-24-25(14-20)35-19-34-24/h8-9,14,21-23H,2-7,10-13,15-19H2,1H3/t21-,22-,23+/m0/s1
InChIKeyCXDCLIUEBVIFCZ-RJGXRXQPSA-N
XLogP2.89
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126417555
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 163083460
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(1,3-benzodioxol-5-yloxy)-N-(3-methoxypropyl)acetamide
CID 126418152
(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
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124879287
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 129490702
1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
CID 127253257
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1H-indazol-3-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126418378
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1H-indazol-3-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126418377
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418775
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 125430263
(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742833

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide (CID 126417723) is (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CXDCLIUEBVIFCZ-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-33-13-5-12-29(17-21-6-4-11-28-10-3-2-7-23(21)28)27(32)22-15-26(31)30(18-22)16-20-8-9-24-25(14-20)35-19-34-24/h8-9,14,21-23H,2-7,10-13,15-19H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).