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

C19H26N4O3 — CID 51129857

IUPACmethyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
SMILESCCC(C)(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)C(=O)OC
InChIInChI=1S/C19H26N4O3/c1-5-19(3,18(25)26-4)22-17(24)13-11-12(2)20-16-15(13)21-14-9-7-6-8-10-23(14)16/h11H,5-10H2,1-4H3,(H,22,24)
InChIKeyAEYUISJCNIEDAM-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.54
Rot. Bonds4

About 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

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 (PubChem CID 51129857) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
PubChem CID51129857
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
SMILESCCC(C)(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)C(=O)OC
InChIInChI=1S/C19H26N4O3/c1-5-19(3,18(25)26-4)22-17(24)13-11-12(2)20-16-15(13)21-14-9-7-6-8-10-23(14)16/h11H,5-10H2,1-4H3,(H,22,24)
InChIKeyAEYUISJCNIEDAM-UHFFFAOYSA-N
XLogP2.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is AEYUISJCNIEDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-19(3,18(25)26-4)22-17(24)13-11-12(2)20-16-15(13)21-14-9-7-6-8-10-23(14)16/h11H,5-10H2,1-4H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 358.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51129857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).