N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H11N3O2 — CID 154269298

IUPACN-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC1(CO)CC1)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H11N3O2/c16-5-12(1-2-12)13-11(17)10-8-4-6-3-7(6)9(8)14-15-10/h4,16H,1-3,5H2,(H,13,17)
InChIKeyWEMOGHATBJRLEX-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.95
Rot. Bonds3

About N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 154269298) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID154269298
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC1(CO)CC1)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H11N3O2/c16-5-12(1-2-12)13-11(17)10-8-4-6-3-7(6)9(8)14-15-10/h4,16H,1-3,5H2,(H,13,17)
InChIKeyWEMOGHATBJRLEX-UHFFFAOYSA-N
XLogP0.95
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 154269298) is N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is O=C(NC1(CO)CC1)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is WEMOGHATBJRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-5-12(1-2-12)13-11(17)10-8-4-6-3-7(6)9(8)14-15-10/h4,16H,1-3,5H2,(H,13,17).
What are the key properties of N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 229.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 154269298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).