N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H13N3O3 — CID 123847127

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H13N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h3,16-17H,2,4-5H2,1H3,(H,13,18)
InChIKeyKDNCPONFVMLVGU-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.16
Rot. Bonds4

About N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123847127) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123847127
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H13N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h3,16-17H,2,4-5H2,1H3,(H,13,18)
InChIKeyKDNCPONFVMLVGU-UHFFFAOYSA-N
XLogP0.16
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 123167761
N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 67060903
N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 124029709
N-[1-(hydroxymethyl)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 144433578
N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 154269298
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 161722060

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123847127) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(CO)(CO)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is KDNCPONFVMLVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h3,16-17H,2,4-5H2,1H3,(H,13,18).
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 247.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123847127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).