N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide

C25H31N5O2 — CID 138559199

IUPACN-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESCc1nc(-c2ccc3cnc(NC(=O)C4CCC(N5CCN(C)CC5)CC4)cc3c2)co1
InChIInChI=1S/C25H31N5O2/c1-17-27-23(16-32-17)19-3-4-20-15-26-24(14-21(20)13-19)28-25(31)18-5-7-22(8-6-18)30-11-9-29(2)10-12-30/h3-4,13-16,18,22H,5-12H2,1-2H3,(H,26,28,31)
InChIKeyWMKOVJQAYCLYQC-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.94
Rot. Bonds4

About N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide

N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide (PubChem CID 138559199) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
PubChem CID138559199
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESCc1nc(-c2ccc3cnc(NC(=O)C4CCC(N5CCN(C)CC5)CC4)cc3c2)co1
InChIInChI=1S/C25H31N5O2/c1-17-27-23(16-32-17)19-3-4-20-15-26-24(14-21(20)13-19)28-25(31)18-5-7-22(8-6-18)30-11-9-29(2)10-12-30/h3-4,13-16,18,22H,5-12H2,1-2H3,(H,26,28,31)
InChIKeyWMKOVJQAYCLYQC-UHFFFAOYSA-N
XLogP3.94
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide (CID 138559199) is N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide is Cc1nc(-c2ccc3cnc(NC(=O)C4CCC(N5CCN(C)CC5)CC4)cc3c2)co1.
What is the InChIKey of N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is WMKOVJQAYCLYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17-27-23(16-32-17)19-3-4-20-15-26-24(14-21(20)13-19)28-25(31)18-5-7-22(8-6-18)30-11-9-29(2)10-12-30/h3-4,13-16,18,22H,5-12H2,1-2H3,(H,26,28,31).
What are the key properties of N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide?
N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methyl-1,3-oxazol-4-yl)isoquinolin-3-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 138559199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).