11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride

C16H24ClN5O — CID 71298589

IUPAC11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
SMILESCC(C)N1CCc2nc3cc(C4CCCN4)[nH]n3c(=O)c2C1.Cl
InChIInChI=1S/C16H23N5O.ClH/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13;/h8,10,13,17,19H,3-7,9H2,1-2H3;1H
InChIKeyKGZLKGNKQQKDJN-UHFFFAOYSA-N
MW337.86 g/mol
LogP1.64
Rot. Bonds2

About 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride

11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride (PubChem CID 71298589) has the molecular formula C16H24ClN5O and a molecular weight of 337.86 g/mol. Its IUPAC name is 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride.

Molecular Properties

Compound Name11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
PubChem CID71298589
Molecular FormulaC16H24ClN5O
Molecular Weight337.86 g/mol
Exact Mass337.17
IUPAC Name11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
SMILESCC(C)N1CCc2nc3cc(C4CCCN4)[nH]n3c(=O)c2C1.Cl
InChIInChI=1S/C16H23N5O.ClH/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13;/h8,10,13,17,19H,3-7,9H2,1-2H3;1H
InChIKeyKGZLKGNKQQKDJN-UHFFFAOYSA-N
XLogP1.64
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The IUPAC name of 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride (CID 71298589) is 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride.
What is the SMILES notation for 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The canonical SMILES for 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride is CC(C)N1CCc2nc3cc(C4CCCN4)[nH]n3c(=O)c2C1.Cl.
What is the InChIKey of 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The InChIKey is KGZLKGNKQQKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.ClH/c1-10(2)20-7-5-12-11(9-20)16(22)21-15(18-12)8-14(19-21)13-4-3-6-17-13;/h8,10,13,17,19H,3-7,9H2,1-2H3;1H.
What are the key properties of 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride has a molecular weight of 337.86 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-5-pyrrolidin-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride is sourced from PubChem (CID 71298589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).