7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C23H31ClN4O3 — CID 4870487

IUPAC7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCN(CC)CC32)C1=O
InChIInChI=1S/C23H31ClN4O3/c1-4-10-27-20(29)23(21(30)28(11-5-2)22(27)31)14-16-17(24)8-7-9-18(16)26-13-12-25(6-3)15-19(23)26/h7-9,19H,4-6,10-15H2,1-3H3
InChIKeyKYWISIMLFZVJQW-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.00
Rot. Bonds5

About 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4870487) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4870487
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCN(CC)CC32)C1=O
InChIInChI=1S/C23H31ClN4O3/c1-4-10-27-20(29)23(21(30)28(11-5-2)22(27)31)14-16-17(24)8-7-9-18(16)26-13-12-25(6-3)15-19(23)26/h7-9,19H,4-6,10-15H2,1-3H3
InChIKeyKYWISIMLFZVJQW-UHFFFAOYSA-N
XLogP3.00
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1',3,3'-trimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 3430687
IspH inhibitor, 8
CID 4900227
1-(3-chlorophenyl)-2-hydroxy-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione
CID 666818
1',3'-diethyl-3-phenyl-1,2,3,4,4a,6-hexahydro-1'H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 4886054
(5R)-3'-phenyl-1-(phenylmethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5389997
8-amino-2',6'-dihydroxy-3-methyl-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-4'-one
CID 16745830
(5R)-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 9551710
5-Chloro-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10693309
3-benzyl-1'-isopropyl-1,2,3,4,4a,6-hexahydro-1'H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 17580376
3-Phenyl-1,2,3,4,4a,6-hexahydro-1'h-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'h)-trione
CID 4219608
3-Methyl-1,2,3,4,4a,6-hexahydro-1'h-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'h)-trione
CID 9972922
2'-hydroxy-1'-(4-methylpentyl)-3-phenyl-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-4',6'(1'H)-dione
CID 4835721

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4870487) is 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCCN1C(=O)N(CCC)C(=O)C2(Cc3c(Cl)cccc3N3CCN(CC)CC32)C1=O.
What is the InChIKey of 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is KYWISIMLFZVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-4-10-27-20(29)23(21(30)28(11-5-2)22(27)31)14-16-17(24)8-7-9-18(16)26-13-12-25(6-3)15-19(23)26/h7-9,19H,4-6,10-15H2,1-3H3.
What are the key properties of 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 446.98 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-3'-ethyl-1,3-dipropylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 4870487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).