ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

C23H23N5O2 — CID 134133221

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H23N5O2/c1-3-30-23(29)19-15-26-20-7-6-16(2)13-18(20)21(19)27-9-11-28(12-10-27)22-17(14-24)5-4-8-25-22/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyMEIMCVWECVOLRF-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.31
Rot. Bonds4

About ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 134133221) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID134133221
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H23N5O2/c1-3-30-23(29)19-15-26-20-7-6-16(2)13-18(20)21(19)27-9-11-28(12-10-27)22-17(14-24)5-4-8-25-22/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyMEIMCVWECVOLRF-UHFFFAOYSA-N
XLogP3.31
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (CID 134133221) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is MEIMCVWECVOLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-30-23(29)19-15-26-20-7-6-16(2)13-18(20)21(19)27-9-11-28(12-10-27)22-17(14-24)5-4-8-25-22/h4-8,13,15H,3,9-12H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 134133221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).