(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C20H22N4O3 — CID 31882508

IUPAC(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12
InChIInChI=1S/C20H22N4O3/c25-20(22-13-14-4-3-8-21-12-14)17-11-15-10-16(24(26)27)6-7-18(15)23-9-2-1-5-19(17)23/h3-4,6-8,10,12,17,19H,1-2,5,9,11,13H2,(H,22,25)/t17-,19+/m1/s1
InChIKeyQVBRSFIHSOHDHL-MJGOQNOKSA-N
MW366.42 g/mol
LogP2.84
Rot. Bonds4

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

(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 31882508) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
PubChem CID31882508
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12
InChIInChI=1S/C20H22N4O3/c25-20(22-13-14-4-3-8-21-12-14)17-11-15-10-16(24(26)27)6-7-18(15)23-9-2-1-5-19(17)23/h3-4,6-8,10,12,17,19H,1-2,5,9,11,13H2,(H,22,25)/t17-,19+/m1/s1
InChIKeyQVBRSFIHSOHDHL-MJGOQNOKSA-N
XLogP2.84
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R)-3-methyl-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129422650
(4aS,5S)-3-(4-methylphenyl)-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623484
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
(4aR,5S)-N-[2-(dimethylamino)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93118824
1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55853197
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
8-nitro-3-pyrazin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 46130789
(4aR,5R)-8-nitro-3-pyrazin-2-yl-N-(pyridin-4-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118999
(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)-8-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 51710022

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The IUPAC name of (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 31882508) is (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.
What is the SMILES notation for (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The canonical SMILES for (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12.
What is the InChIKey of (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The InChIKey is QVBRSFIHSOHDHL-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(22-13-14-4-3-8-21-12-14)17-11-15-10-16(24(26)27)6-7-18(15)23-9-2-1-5-19(17)23/h3-4,6-8,10,12,17,19H,1-2,5,9,11,13H2,(H,22,25)/t17-,19+/m1/s1.
What are the key properties of (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
(4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-8-nitro-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 31882508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).