N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide

C22H31N3O — CID 166370631

IUPACN-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide
SMILESCC1CCCC(CCN(C)CCNC(=O)c2ccc3ccncc3c2)C1
InChIInChI=1S/C22H31N3O/c1-17-4-3-5-18(14-17)9-12-25(2)13-11-24-22(26)20-7-6-19-8-10-23-16-21(19)15-20/h6-8,10,15-18H,3-5,9,11-14H2,1-2H3,(H,24,26)
InChIKeyDLMPOLBUZQMDST-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.11
Rot. Bonds7

About N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide

N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide (PubChem CID 166370631) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide
PubChem CID166370631
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide
SMILESCC1CCCC(CCN(C)CCNC(=O)c2ccc3ccncc3c2)C1
InChIInChI=1S/C22H31N3O/c1-17-4-3-5-18(14-17)9-12-25(2)13-11-24-22(26)20-7-6-19-8-10-23-16-21(19)15-20/h6-8,10,15-18H,3-5,9,11-14H2,1-2H3,(H,24,26)
InChIKeyDLMPOLBUZQMDST-UHFFFAOYSA-N
XLogP4.11
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(3-methylcyclohexyl)ethyl]pyridine-4-carboxamide
CID 105070285
N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
3-bromo-4-methyl-N-[2-(3-methylcyclohexyl)ethyl]benzamide
CID 81471729
3-(ethylamino)-N-[2-(3-methylcyclohexyl)ethyl]pyridine-4-carboxamide
CID 105070287
N-[2-(3-methylcyclohexyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103765554
3-amino-N-[2-(3-methylcyclohexyl)ethyl]benzamide;hydrochloride
CID 119783133
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-cycloheptylisoquinoline-6-carboxamide
CID 110485190
N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097
N-pyrrolidin-3-ylisoquinoline-7-carboxamide
CID 18337236
N-hexylisoquinoline-6-carboxamide
CID 110485174
4-[2-(3-methylcyclohexyl)ethylamino]pyridine-3-carboxamide
CID 133471325

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide (CID 166370631) is N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide is CC1CCCC(CCN(C)CCNC(=O)c2ccc3ccncc3c2)C1.
What is the InChIKey of N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide?
The InChIKey is DLMPOLBUZQMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-17-4-3-5-18(14-17)9-12-25(2)13-11-24-22(26)20-7-6-19-8-10-23-16-21(19)15-20/h6-8,10,15-18H,3-5,9,11-14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide?
N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[2-(3-methylcyclohexyl)ethyl]amino]ethyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 166370631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).