(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

C20H22N4O4S — CID 124774491

IUPAC(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
SMILESC[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=S)N(C4CC4)C3=O)[C@H]2C1
InChIInChI=1S/C20H22N4O4S/c1-11-6-7-22-15-5-4-14(24(27)28)9-12(15)10-20(16(22)8-11)17(25)21-19(29)23(18(20)26)13-2-3-13/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3,(H,21,25,29)/t11-,16-,20+/m1/s1
InChIKeyFOKAVCWXEQFMQC-GAFLKWJRSA-N
MW414.49 g/mol
LogP2.15
Rot. Bonds2

About (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione

(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (PubChem CID 124774491) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione.

Molecular Properties

Compound Name(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
PubChem CID124774491
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
SMILESC[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=S)N(C4CC4)C3=O)[C@H]2C1
InChIInChI=1S/C20H22N4O4S/c1-11-6-7-22-15-5-4-14(24(27)28)9-12(15)10-20(16(22)8-11)17(25)21-19(29)23(18(20)26)13-2-3-13/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3,(H,21,25,29)/t11-,16-,20+/m1/s1
InChIKeyFOKAVCWXEQFMQC-GAFLKWJRSA-N
XLogP2.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione 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

1'-cyclohexyl-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4890600
(3R,4aR)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7639764
(3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909895
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
(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
(3R,4aS,5S)-1'-ethyl-3,3'-dimethyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 7305467
(4'aR,5R)-1,3'-dimethyl-8'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 11897710
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11921611
(4aR,5S)-8-nitro-1'-propyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 40941117
(4aR,5S)-1'-[(2S)-butan-2-yl]-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11921603
(4aR,5S)-8-nitro-1'-prop-2-enyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11895216

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?
The IUPAC name of (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione (CID 124774491) is (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione.
What is the SMILES notation for (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?
The canonical SMILES for (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione is C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=S)N(C4CC4)C3=O)[C@H]2C1.
What is the InChIKey of (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?
The InChIKey is FOKAVCWXEQFMQC-GAFLKWJRSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11-6-7-22-15-5-4-14(24(27)28)9-12(15)10-20(16(22)8-11)17(25)21-19(29)23(18(20)26)13-2-3-13/h4-5,9,11,13,16H,2-3,6-8,10H2,1H3,(H,21,25,29)/t11-,16-,20+/m1/s1.
What are the key properties of (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione?
(3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione has a molecular weight of 414.49 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S)-1'-cyclopropyl-3-methyl-8-nitro-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione is sourced from PubChem (CID 124774491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).