ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate

C22H32N4O3 — CID 60521795

IUPACethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(C)nc2c1nc1n2CCCCC1
InChIInChI=1S/C22H32N4O3/c1-3-29-19(27)12-8-4-5-9-13-23-22(28)17-15-16(2)24-21-20(17)25-18-11-7-6-10-14-26(18)21/h15H,3-14H2,1-2H3,(H,23,28)
InChIKeyUXOGJHNAEWAKJR-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.71
Rot. Bonds9

About ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate

ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate (PubChem CID 60521795) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate
PubChem CID60521795
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(C)nc2c1nc1n2CCCCC1
InChIInChI=1S/C22H32N4O3/c1-3-29-19(27)12-8-4-5-9-13-23-22(28)17-15-16(2)24-21-20(17)25-18-11-7-6-10-14-26(18)21/h15H,3-14H2,1-2H3,(H,23,28)
InChIKeyUXOGJHNAEWAKJR-UHFFFAOYSA-N
XLogP3.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(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
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
methyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
CID 51129857
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-[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
4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46549855
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
4-methyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55781363
4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 24672512
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-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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate?
The IUPAC name of 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) is ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate is CCOC(=O)CCCCCCNC(=O)c1cc(C)nc2c1nc1n2CCCCC1.
What is the InChIKey of ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate?
The InChIKey is UXOGJHNAEWAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-29-19(27)12-8-4-5-9-13-23-22(28)17-15-16(2)24-21-20(17)25-18-11-7-6-10-14-26(18)21/h15H,3-14H2,1-2H3,(H,23,28).
What are the key properties of ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate?
ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate has a molecular weight of 400.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]heptanoate is sourced from PubChem (CID 60521795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).