(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

C19H24N5O5+ — CID 11894428

IUPAC(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)C[C@@H]32)C1=O
InChIInChI=1S/C19H23N5O5/c1-3-6-23-17(26)19(16(25)20-18(23)27)10-12-9-13(24(28)29)4-5-14(12)22-8-7-21(2)11-15(19)22/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,25,27)/p+1/t15-,19-/m1/s1
InChIKeyLKOYTYUHBYDIHR-DNVCBOLYSA-O
MW402.43 g/mol
LogP-0.67
Rot. Bonds3

About (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 11894428) has the molecular formula C19H24N5O5+ and a molecular weight of 402.43 g/mol. Its IUPAC name is (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID11894428
Molecular FormulaC19H24N5O5+
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)C[C@@H]32)C1=O
InChIInChI=1S/C19H23N5O5/c1-3-6-23-17(26)19(16(25)20-18(23)27)10-12-9-13(24(28)29)4-5-14(12)22-8-7-21(2)11-15(19)22/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,25,27)/p+1/t15-,19-/m1/s1
InChIKeyLKOYTYUHBYDIHR-DNVCBOLYSA-O
XLogP-0.67
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
(4aR,5R)-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11895193
8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 5298254
(5S,6'aS)-1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7655408
(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
(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 11910581
(4'aS,5R)-1,3'-dimethyl-8'-nitro-3-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11895045
(4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100866913
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712
3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870646
(3'aS,5S)-7'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 100869056
(2'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (CID 11894428) is (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione is CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)C[C@@H]32)C1=O.
What is the InChIKey of (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is LKOYTYUHBYDIHR-DNVCBOLYSA-O. The full InChI is InChI=1S/C19H23N5O5/c1-3-6-23-17(26)19(16(25)20-18(23)27)10-12-9-13(24(28)29)4-5-14(12)22-8-7-21(2)11-15(19)22/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,25,27)/p+1/t15-,19-/m1/s1.
What are the key properties of (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 402.43 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 11894428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).