N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C29H36N4O3 — CID 146482151

IUPACN-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c([nH]1)c(-c1cc(C(C)(C)O)ccc1OC1CCC(C)CC1)cn1c(C)cnc21
InChIInChI=1S/C29H36N4O3/c1-6-30-28(34)24-14-22-26(32-24)23(16-33-18(3)15-31-27(22)33)21-13-19(29(4,5)35)9-12-25(21)36-20-10-7-17(2)8-11-20/h9,12-17,20,32,35H,6-8,10-11H2,1-5H3,(H,30,34)
InChIKeyNBKYVMCYHXARKL-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.73
Rot. Bonds6

About N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 146482151) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID146482151
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c([nH]1)c(-c1cc(C(C)(C)O)ccc1OC1CCC(C)CC1)cn1c(C)cnc21
InChIInChI=1S/C29H36N4O3/c1-6-30-28(34)24-14-22-26(32-24)23(16-33-18(3)15-31-27(22)33)21-13-19(29(4,5)35)9-12-25(21)36-20-10-7-17(2)8-11-20/h9,12-17,20,32,35H,6-8,10-11H2,1-5H3,(H,30,34)
InChIKeyNBKYVMCYHXARKL-UHFFFAOYSA-N
XLogP5.73
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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Related Compounds

4-[2-cyclopropyloxy-5-(2-hydroxypropan-2-yl)phenyl]-N-[7-(hydroxyamino)-7-oxoheptyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431437
N-ethyl-4-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexen-1-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 146236627
N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
CID 146482201
4-[2-[4-[2-(2-aminoethoxy)ethoxy]-2,6-dimethylphenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980335
8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
CID 175012833
7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140519
N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140520
N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide
CID 146482216
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431392
methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate
CID 155431640
N-[4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980278
N-ethyl-4-[5-(1-fluoro-2-hydroxy-2-methylpropyl)-4-methyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]thiophen-2-yl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 167434153

Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 146482151) is N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
What is the SMILES notation for N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is CCNC(=O)c1cc2c([nH]1)c(-c1cc(C(C)(C)O)ccc1OC1CCC(C)CC1)cn1c(C)cnc21.
What is the InChIKey of N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is NBKYVMCYHXARKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-30-28(34)24-14-22-26(32-24)23(16-33-18(3)15-31-27(22)33)21-13-19(29(4,5)35)9-12-25(21)36-20-10-7-17(2)8-11-20/h9,12-17,20,32,35H,6-8,10-11H2,1-5H3,(H,30,34).
What are the key properties of N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 146482151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).