8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene

C15H19ClN4 — CID 171107023

IUPAC8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene
SMILESCC1CCC(n2cnc3c4c(c(Cl)nc32)CC(C)N4)C1
InChIInChI=1S/C15H19ClN4/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20/h7-10,18H,3-6H2,1-2H3
InChIKeyJEXIJKHRTACVEU-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.80
Rot. Bonds1

About 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene

8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene (PubChem CID 171107023) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene.

Molecular Properties

Compound Name8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene
PubChem CID171107023
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene
SMILESCC1CCC(n2cnc3c4c(c(Cl)nc32)CC(C)N4)C1
InChIInChI=1S/C15H19ClN4/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20/h7-10,18H,3-6H2,1-2H3
InChIKeyJEXIJKHRTACVEU-UHFFFAOYSA-N
XLogP3.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene?
The IUPAC name of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene (CID 171107023) is 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene.
What is the SMILES notation for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene?
The canonical SMILES for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene is CC1CCC(n2cnc3c4c(c(Cl)nc32)CC(C)N4)C1.
What is the InChIKey of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene?
The InChIKey is JEXIJKHRTACVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-8-3-4-10(5-8)20-7-17-13-12-11(6-9(2)18-12)14(16)19-15(13)20/h7-10,18H,3-6H2,1-2H3.
What are the key properties of 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene?
8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene has a molecular weight of 290.80 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-methyl-5-(3-methylcyclopentyl)-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene is sourced from PubChem (CID 171107023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).