1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide

C27H23N7O — CID 126478666

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide
SMILESO=C(Nc1cnc2ccccc2c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C27H23N7O/c35-26(32-20-16-19-6-1-4-9-24(19)30-17-20)23-18-31-25(22-8-3-2-7-21(22)23)33-12-14-34(15-13-33)27-28-10-5-11-29-27/h1-11,16-18H,12-15H2,(H,32,35)
InChIKeyOWFDQBJPDRCQAM-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.15
Rot. Bonds4

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide

1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide (PubChem CID 126478666) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide
PubChem CID126478666
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide
SMILESO=C(Nc1cnc2ccccc2c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C27H23N7O/c35-26(32-20-16-19-6-1-4-9-24(19)30-17-20)23-18-31-25(22-8-3-2-7-21(22)23)33-12-14-34(15-13-33)27-28-10-5-11-29-27/h1-11,16-18H,12-15H2,(H,32,35)
InChIKeyOWFDQBJPDRCQAM-UHFFFAOYSA-N
XLogP4.15
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide (CID 126478666) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide is O=C(Nc1cnc2ccccc2c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide?
The InChIKey is OWFDQBJPDRCQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c35-26(32-20-16-19-6-1-4-9-24(19)30-17-20)23-18-31-25(22-8-3-2-7-21(22)23)33-12-14-34(15-13-33)27-28-10-5-11-29-27/h1-11,16-18H,12-15H2,(H,32,35).
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-N-quinolin-3-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 126478666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).