(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C21H28N4O4 — CID 51710022

IUPAC(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12
InChIInChI=1S/C21H28N4O4/c26-20-6-3-10-23(20)11-4-9-22-21(27)17-14-15-13-16(25(28)29)7-8-18(15)24-12-2-1-5-19(17)24/h7-8,13,17,19H,1-6,9-12,14H2,(H,22,27)/t17-,19+/m0/s1
InChIKeyWLQQWDTUXAFSAM-PKOBYXMFSA-N
MW400.48 g/mol
LogP2.25
Rot. Bonds6

About (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 51710022) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
PubChem CID51710022
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12
InChIInChI=1S/C21H28N4O4/c26-20-6-3-10-23(20)11-4-9-22-21(27)17-14-15-13-16(25(28)29)7-8-18(15)24-12-2-1-5-19(17)24/h7-8,13,17,19H,1-6,9-12,14H2,(H,22,27)/t17-,19+/m0/s1
InChIKeyWLQQWDTUXAFSAM-PKOBYXMFSA-N
XLogP2.25
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-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

(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31886625
(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31882508
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31850834
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The IUPAC name of (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 51710022) is (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.
What is the SMILES notation for (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The canonical SMILES for (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is O=C(NCCCN1CCCC1=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12.
What is the InChIKey of (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The InChIKey is WLQQWDTUXAFSAM-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-20-6-3-10-23(20)11-4-9-22-21(27)17-14-15-13-16(25(28)29)7-8-18(15)24-12-2-1-5-19(17)24/h7-8,13,17,19H,1-6,9-12,14H2,(H,22,27)/t17-,19+/m0/s1.
What are the key properties of (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
(4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 51710022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).