(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide

C23H20ClN5O6 — CID 26314023

IUPAC(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide
SMILESNC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1
InChIInChI=1S/C23H20ClN5O6/c24-14-1-3-15(4-2-14)28-21(32)23(20(31)26-22(28)33)11-13-9-16(29(34)35)5-6-17(13)27-8-7-12(19(25)30)10-18(23)27/h1-6,9,12,18H,7-8,10-11H2,(H2,25,30)(H,26,31,33)/t12-,18+,23+/m1/s1
InChIKeyKVVYMIKSWPHUSH-DFFZLKDPSA-N
MW497.90 g/mol
LogP2.14
Rot. Bonds3

About (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide

(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide (PubChem CID 26314023) has the molecular formula C23H20ClN5O6 and a molecular weight of 497.90 g/mol. Its IUPAC name is (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide.

Molecular Properties

Compound Name(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide
PubChem CID26314023
Molecular FormulaC23H20ClN5O6
Molecular Weight497.90 g/mol
Exact Mass497.11
IUPAC Name(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide
SMILESNC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1
InChIInChI=1S/C23H20ClN5O6/c24-14-1-3-15(4-2-14)28-21(32)23(20(31)26-22(28)33)11-13-9-16(29(34)35)5-6-17(13)27-8-7-12(19(25)30)10-18(23)27/h1-6,9,12,18H,7-8,10-11H2,(H2,25,30)(H,26,31,33)/t12-,18+,23+/m1/s1
InChIKeyKVVYMIKSWPHUSH-DFFZLKDPSA-N
XLogP2.14
TPSA155.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
CID 4899567
ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate
CID 40978022
(3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 98363544
(4aR,5S)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893919
(4aR,5R)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893917
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98401582
1',3-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4917206
(4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100863493
(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889167
(4'aR,5S)-3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889878
3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5303376

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide?
The IUPAC name of (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide (CID 26314023) is (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide.
What is the SMILES notation for (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide?
The canonical SMILES for (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide is NC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1.
What is the InChIKey of (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide?
The InChIKey is KVVYMIKSWPHUSH-DFFZLKDPSA-N. The full InChI is InChI=1S/C23H20ClN5O6/c24-14-1-3-15(4-2-14)28-21(32)23(20(31)26-22(28)33)11-13-9-16(29(34)35)5-6-17(13)27-8-7-12(19(25)30)10-18(23)27/h1-6,9,12,18H,7-8,10-11H2,(H2,25,30)(H,26,31,33)/t12-,18+,23+/m1/s1.
What are the key properties of (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide?
(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide has a molecular weight of 497.90 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide is sourced from PubChem (CID 26314023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).