N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide

C25H36N2O3 — CID 123432452

IUPACN-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCC(C)CC1)C(C)C=2
InChIInChI=1S/C25H36N2O3/c1-17-4-6-20(7-5-17)14-27-15-24-19(3)23(9-8-21(24)12-18(27)2)25(28)26-13-22-16-29-10-11-30-22/h8-9,12,15,17-18,20,22H,4-7,10-11,13-14,16H2,1-3H3,(H,26,28)
InChIKeyFYYZANZUWOKBCA-UHFFFAOYSA-N
MW412.57 g/mol
LogP2.19
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide

N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide (PubChem CID 123432452) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide
PubChem CID123432452
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCC(C)CC1)C(C)C=2
InChIInChI=1S/C25H36N2O3/c1-17-4-6-20(7-5-17)14-27-15-24-19(3)23(9-8-21(24)12-18(27)2)25(28)26-13-22-16-29-10-11-30-22/h8-9,12,15,17-18,20,22H,4-7,10-11,13-14,16H2,1-3H3,(H,26,28)
InChIKeyFYYZANZUWOKBCA-UHFFFAOYSA-N
XLogP2.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
CID 123431252
(3E)-2-methyl-4-methylidene-3-[[propan-2-yl(2-propylpentyl)amino]methylidene]-N-(2-propoxyethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747802

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide (CID 123432452) is N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide is Cc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CCC(C)CC1)C(C)C=2.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide?
The InChIKey is FYYZANZUWOKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-17-4-6-20(7-5-17)14-27-15-24-19(3)23(9-8-21(24)12-18(27)2)25(28)26-13-22-16-29-10-11-30-22/h8-9,12,15,17-18,20,22H,4-7,10-11,13-14,16H2,1-3H3,(H,26,28).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3,8-dimethyl-2-[(4-methylcyclohexyl)methyl]-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123432452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).