N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide

C26H33N5O2 — CID 138559098

IUPACN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(CN5CCN(C)CC5)CC4)cc3c2)o1
InChIInChI=1S/C26H33N5O2/c1-18-27-16-24(33-18)21-7-8-22-15-28-25(14-23(22)13-21)29-26(32)20-5-3-19(4-6-20)17-31-11-9-30(2)10-12-31/h7-8,13-16,19-20H,3-6,9-12,17H2,1-2H3,(H,28,29,32)
InChIKeyQZRRUZISVUJLOV-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.19
Rot. Bonds5

About N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide

N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 138559098) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID138559098
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC NameN-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)C4CCC(CN5CCN(C)CC5)CC4)cc3c2)o1
InChIInChI=1S/C26H33N5O2/c1-18-27-16-24(33-18)21-7-8-22-15-28-25(14-23(22)13-21)29-26(32)20-5-3-19(4-6-20)17-31-11-9-30(2)10-12-31/h7-8,13-16,19-20H,3-6,9-12,17H2,1-2H3,(H,28,29,32)
InChIKeyQZRRUZISVUJLOV-UHFFFAOYSA-N
XLogP4.19
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.19
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-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide (CID 138559098) is N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)C4CCC(CN5CCN(C)CC5)CC4)cc3c2)o1.
What is the InChIKey of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is QZRRUZISVUJLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18-27-16-24(33-18)21-7-8-22-15-28-25(14-23(22)13-21)29-26(32)20-5-3-19(4-6-20)17-31-11-9-30(2)10-12-31/h7-8,13-16,19-20H,3-6,9-12,17H2,1-2H3,(H,28,29,32).
What are the key properties of N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide?
N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.19, 5 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-5-yl)isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138559098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).