(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

C21H28ClN3O2 — CID 100899532

IUPAC(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
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H28ClN3O2/c22-17-6-3-7-18(12-17)25-14-16(11-20(25)26)21(27)23-13-15-5-4-10-24-9-2-1-8-19(15)24/h3,6-7,12,15-16,19H,1-2,4-5,8-11,13-14H2,(H,23,27)/t15-,16-,19-/m0/s1
InChIKeyZYZUPOYQAQQFRW-BXWFABGCSA-N
MW389.93 g/mol
LogP3.07
Rot. Bonds4

About (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

(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 (PubChem CID 100899532) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100899532
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name(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
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H28ClN3O2/c22-17-6-3-7-18(12-17)25-14-16(11-20(25)26)21(27)23-13-15-5-4-10-24-9-2-1-8-19(15)24/h3,6-7,12,15-16,19H,1-2,4-5,8-11,13-14H2,(H,23,27)/t15-,16-,19-/m0/s1
InChIKeyZYZUPOYQAQQFRW-BXWFABGCSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 99995046
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 91637213
(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
(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
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
1-(3-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 46401098
N',1-bis(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43059071
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
1-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46584016
1-(3-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 46581333
1-(3-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46587015

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (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?
The InChIKey is ZYZUPOYQAQQFRW-BXWFABGCSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c22-17-6-3-7-18(12-17)25-14-16(11-20(25)26)21(27)23-13-15-5-4-10-24-9-2-1-8-19(15)24/h3,6-7,12,15-16,19H,1-2,4-5,8-11,13-14H2,(H,23,27)/t15-,16-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.93 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100899532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).