ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate

C22H29N3O5 — CID 71179644

IUPACethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C22H29N3O5/c1-6-29-20(27)17-18(15-9-7-8-10-16(15)23(5)19(17)26)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h7-10H,6,11-14H2,1-5H3
InChIKeyAQABULNBDKGZLO-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.77
Rot. Bonds3

About ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate

ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate (PubChem CID 71179644) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate
PubChem CID71179644
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C22H29N3O5/c1-6-29-20(27)17-18(15-9-7-8-10-16(15)23(5)19(17)26)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h7-10H,6,11-14H2,1-5H3
InChIKeyAQABULNBDKGZLO-UHFFFAOYSA-N
XLogP2.77
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate (CID 71179644) is ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
The InChIKey is AQABULNBDKGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-6-29-20(27)17-18(15-9-7-8-10-16(15)23(5)19(17)26)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h7-10H,6,11-14H2,1-5H3.
What are the key properties of ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate?
ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71179644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).