N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C25H32N4O3 — CID 46604113

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1OCC
InChIInChI=1S/C25H32N4O3/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-26-25(30)19-15-17(3)27-24-23(19)28-22-9-7-6-8-14-29(22)24/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,30)
InChIKeySYKDQFPYFJEXPD-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.24
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 46604113) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID46604113
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1OCC
InChIInChI=1S/C25H32N4O3/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-26-25(30)19-15-17(3)27-24-23(19)28-22-9-7-6-8-14-29(22)24/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,30)
InChIKeySYKDQFPYFJEXPD-UHFFFAOYSA-N
XLogP4.24
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide with MolForge

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Related Compounds

4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46538948
ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate
CID 60521795
N-[2-(diethylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 48503776
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 42943031
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46417236
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55554817
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 97311083
N-ethyl-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55594112
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 4285783
N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 36652880
N-[2-(3,4-diethoxyphenyl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517275
S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56580061

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 46604113) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is CCOc1ccc(CCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is SYKDQFPYFJEXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-31-20-11-10-18(16-21(20)32-5-2)12-13-26-25(30)19-15-17(3)27-24-23(19)28-22-9-7-6-8-14-29(22)24/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,30).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 46604113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).