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

C12H17N3O3 — CID 123716391

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(CO)(CO)NC(=O)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C12H17N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h6-7,16-17H,2-5H2,1H3,(H,13,18)(H,14,15)
InChIKeyCYDQZUPHUJKRDA-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.46
Rot. Bonds4

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

N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123716391) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123716391
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(CO)(CO)NC(=O)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C12H17N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h6-7,16-17H,2-5H2,1H3,(H,13,18)(H,14,15)
InChIKeyCYDQZUPHUJKRDA-UHFFFAOYSA-N
XLogP-0.46
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123275273
8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 69059838
sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 166572816
N-[1-(4-fluorophenyl)propan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123349052
4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289988
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 158488978
N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123741168
N-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-amine
CID 130526185
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbaldehyde
CID 89145803
(2R,4R)-9-(5-cyanopyrazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030647
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123226715
(2R,4R)-9-(2,2-dimethylpropyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720552

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(6),7-diene-7-carboxamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123716391) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-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(6),7-diene-7-carboxamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(CO)(CO)NC(=O)c1n[nH]c2c1CC1CC21.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is CYDQZUPHUJKRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(4-16,5-17)13-11(18)10-8-3-6-2-7(6)9(8)14-15-10/h6-7,16-17H,2-5H2,1H3,(H,13,18)(H,14,15).
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 251.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 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(6),7-diene-7-carboxamide is sourced from PubChem (CID 123716391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).