(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine

C13H14ClN7 — CID 89477685

IUPAC(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine
SMILESCN[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIInChI=1S/C13H14ClN7/c1-15-9-2-3-20(6-9)12-13-19-17-7-21(13)10-4-8(14)5-16-11(10)18-12/h4-5,7,9,15H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyAALXPCRBVDDIHT-SECBINFHSA-N
MW303.76 g/mol
LogP1.12
Rot. Bonds2

About (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine

(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine (PubChem CID 89477685) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine
PubChem CID89477685
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine
SMILESCN[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIInChI=1S/C13H14ClN7/c1-15-9-2-3-20(6-9)12-13-19-17-7-21(13)10-4-8(14)5-16-11(10)18-12/h4-5,7,9,15H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyAALXPCRBVDDIHT-SECBINFHSA-N
XLogP1.12
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine 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 (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine (CID 89477685) is (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine is CN[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1.
What is the InChIKey of (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine?
The InChIKey is AALXPCRBVDDIHT-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClN7/c1-15-9-2-3-20(6-9)12-13-19-17-7-21(13)10-4-8(14)5-16-11(10)18-12/h4-5,7,9,15H,2-3,6H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine?
(3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine has a molecular weight of 303.76 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 89477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).