N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

C13H15N3O — CID 172765977

IUPACN-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESCCC(CC)NC(=O)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C13H15N3O/c1-3-8(4-2)14-13(17)12-10-6-7-5-9(7)11(10)15-16-12/h6,8H,3-5H2,1-2H3,(H,14,17)
InChIKeyMHWSJYVCRXLMHK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.74
Rot. Bonds4

About N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (PubChem CID 172765977) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
PubChem CID172765977
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESCCC(CC)NC(=O)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C13H15N3O/c1-3-8(4-2)14-13(17)12-10-6-7-5-9(7)11(10)15-16-12/h6,8H,3-5H2,1-2H3,(H,14,17)
InChIKeyMHWSJYVCRXLMHK-UHFFFAOYSA-N
XLogP1.74
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The IUPAC name of N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (CID 172765977) is N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.
What is the SMILES notation for N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The canonical SMILES for N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is CCC(CC)NC(=O)C1=NN=C2C1=CC1=C2C1.
What is the InChIKey of N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The InChIKey is MHWSJYVCRXLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-8(4-2)14-13(17)12-10-6-7-5-9(7)11(10)15-16-12/h6,8H,3-5H2,1-2H3,(H,14,17).
What are the key properties of N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is sourced from PubChem (CID 172765977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).