ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate

C27H26N4O4 — CID 23543991

IUPACethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C27H26N4O4/c1-3-35-27(34)22-24(20-10-6-7-11-21(20)29(2)25(22)32)30-14-16-31(17-15-30)26(33)23-19-9-5-4-8-18(19)12-13-28-23/h4-13H,3,14-17H2,1-2H3
InChIKeyIGDMCFCKJZELJD-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.23
Rot. Bonds4

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

ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 23543991) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
PubChem CID23543991
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C27H26N4O4/c1-3-35-27(34)22-24(20-10-6-7-11-21(20)29(2)25(22)32)30-14-16-31(17-15-30)26(33)23-19-9-5-4-8-18(19)12-13-28-23/h4-13H,3,14-17H2,1-2H3
InChIKeyIGDMCFCKJZELJD-UHFFFAOYSA-N
XLogP3.23
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate (CID 23543991) is ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3nccc4ccccc34)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is IGDMCFCKJZELJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-35-27(34)22-24(20-10-6-7-11-21(20)29(2)25(22)32)30-14-16-31(17-15-30)26(33)23-19-9-5-4-8-18(19)12-13-28-23/h4-13H,3,14-17H2,1-2H3.
What are the key properties of ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate?
ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23543991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).