(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C20H28N4O4 — CID 93123128

IUPAC(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12
InChIInChI=1S/C20H28N4O4/c25-20(21-6-8-22-9-11-28-12-10-22)17-14-15-13-16(24(26)27)4-5-18(15)23-7-2-1-3-19(17)23/h4-5,13,17,19H,1-3,6-12,14H2,(H,21,25)/t17-,19-/m0/s1
InChIKeySUPCIWKDYGLFAR-HKUYNNGSSA-N
MW388.47 g/mol
LogP1.57
Rot. Bonds5

About (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 93123128) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
PubChem CID93123128
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12
InChIInChI=1S/C20H28N4O4/c25-20(21-6-8-22-9-11-28-12-10-22)17-14-15-13-16(24(26)27)4-5-18(15)23-7-2-1-3-19(17)23/h4-5,13,17,19H,1-3,6-12,14H2,(H,21,25)/t17-,19-/m0/s1
InChIKeySUPCIWKDYGLFAR-HKUYNNGSSA-N
XLogP1.57
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide with MolForge

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Related Compounds

(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
(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
(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,5R)-3-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624249
(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
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31882508
(4aS,5R)-8-nitro-N-[(1S)-1-phenylethyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31850834
(4aR,5S)-3-cyclopentyl-8-nitro-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123297
(4aS,5R)-N-[2-(dimethylamino)ethyl]-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118801

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The IUPAC name of (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 93123128) is (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is O=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12.
What is the InChIKey of (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The InChIKey is SUPCIWKDYGLFAR-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H28N4O4/c25-20(21-6-8-22-9-11-28-12-10-22)17-14-15-13-16(24(26)27)4-5-18(15)23-7-2-1-3-19(17)23/h4-5,13,17,19H,1-3,6-12,14H2,(H,21,25)/t17-,19-/m0/s1.
What are the key properties of (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 93123128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).