ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate

C24H31N7O3 — CID 138598469

IUPACethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate
SMILESCCOC(=O)C1C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2N2CCCCC12
InChIInChI=1S/C24H31N7O3/c1-3-34-23(33)20-18-6-4-5-9-31(18)22-17(21(20)32)15-26-24(28-22)27-19-8-7-16(14-25-19)30-12-10-29(2)11-13-30/h7-8,14-15,18,20H,3-6,9-13H2,1-2H3,(H,25,26,27,28)
InChIKeyCEMBQCFJEVCGEW-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate

ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate (PubChem CID 138598469) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate
PubChem CID138598469
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Nameethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate
SMILESCCOC(=O)C1C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2N2CCCCC12
InChIInChI=1S/C24H31N7O3/c1-3-34-23(33)20-18-6-4-5-9-31(18)22-17(21(20)32)15-26-24(28-22)27-19-8-7-16(14-25-19)30-12-10-29(2)11-13-30/h7-8,14-15,18,20H,3-6,9-13H2,1-2H3,(H,25,26,27,28)
InChIKeyCEMBQCFJEVCGEW-UHFFFAOYSA-N
XLogP2.10
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate (CID 138598469) is ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate is CCOC(=O)C1C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2N2CCCCC12.
What is the InChIKey of ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate?
The InChIKey is CEMBQCFJEVCGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-3-34-23(33)20-18-6-4-5-9-31(18)22-17(21(20)32)15-26-24(28-22)27-19-8-7-16(14-25-19)30-12-10-29(2)11-13-30/h7-8,14-15,18,20H,3-6,9-13H2,1-2H3,(H,25,26,27,28).
What are the key properties of ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate?
ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxo-6,6a,7,8,9,10-hexahydropyrimido[5,4-c]quinolizine-6-carboxylate is sourced from PubChem (CID 138598469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).