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

C14H17N3O2 — CID 123479667

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)10(6-18)15-13(19)12-9-5-7-4-8(7)11(9)16-17-12/h5,10,18H,4,6H2,1-3H3,(H,15,19)/t10-/m1/s1
InChIKeyBIDBAAPIZWWIQJ-SNVBAGLBSA-N
MW259.31 g/mol
LogP1.83
Rot. Bonds3

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

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123479667) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123479667
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)10(6-18)15-13(19)12-9-5-7-4-8(7)11(9)16-17-12/h5,10,18H,4,6H2,1-3H3,(H,15,19)/t10-/m1/s1
InChIKeyBIDBAAPIZWWIQJ-SNVBAGLBSA-N
XLogP1.83
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123479667) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-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-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(C)[C@@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is BIDBAAPIZWWIQJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)10(6-18)15-13(19)12-9-5-7-4-8(7)11(9)16-17-12/h5,10,18H,4,6H2,1-3H3,(H,15,19)/t10-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123479667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).