N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C23H26N6O2 — CID 4105423

IUPACN-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C23H26N6O2/c30-22(27-15-17-5-3-14-31-17)20-16-26-21(19-7-2-1-6-18(19)20)28-10-12-29(13-11-28)23-24-8-4-9-25-23/h1-2,4,6-9,16-17H,3,5,10-15H2,(H,27,30)
InChIKeyICBWBJFJZDWPIC-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.26
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 4105423) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID4105423
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C23H26N6O2/c30-22(27-15-17-5-3-14-31-17)20-16-26-21(19-7-2-1-6-18(19)20)28-10-12-29(13-11-28)23-24-8-4-9-25-23/h1-2,4,6-9,16-17H,3,5,10-15H2,(H,27,30)
InChIKeyICBWBJFJZDWPIC-UHFFFAOYSA-N
XLogP2.26
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 4105423) is N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is O=C(NCC1CCCO1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is ICBWBJFJZDWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c30-22(27-15-17-5-3-14-31-17)20-16-26-21(19-7-2-1-6-18(19)20)28-10-12-29(13-11-28)23-24-8-4-9-25-23/h1-2,4,6-9,16-17H,3,5,10-15H2,(H,27,30).
What are the key properties of N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 4105423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).