N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine

C20H20ClN7 — CID 11349915

IUPACN-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2cc(N3CCNCC3)ncc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-13-3-2-4-14(21)19(13)26-20-17-10-23-12-28(17)16-11-24-18(9-15(16)25-20)27-7-5-22-6-8-27/h2-4,9-12,22H,5-8H2,1H3,(H,25,26)
InChIKeyUGWSDVWCBLPHKE-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.39
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine

N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine (PubChem CID 11349915) has the molecular formula C20H20ClN7 and a molecular weight of 393.88 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine
PubChem CID11349915
Molecular FormulaC20H20ClN7
Molecular Weight393.88 g/mol
Exact Mass393.15
IUPAC NameN-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2cc(N3CCNCC3)ncc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-13-3-2-4-14(21)19(13)26-20-17-10-23-12-28(17)16-11-24-18(9-15(16)25-20)27-7-5-22-6-8-27/h2-4,9-12,22H,5-8H2,1H3,(H,25,26)
InChIKeyUGWSDVWCBLPHKE-UHFFFAOYSA-N
XLogP3.39
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine (CID 11349915) is N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine is Cc1cccc(Cl)c1Nc1nc2cc(N3CCNCC3)ncc2n2cncc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine?
The InChIKey is UGWSDVWCBLPHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7/c1-13-3-2-4-14(21)19(13)26-20-17-10-23-12-28(17)16-11-24-18(9-15(16)25-20)27-7-5-22-6-8-27/h2-4,9-12,22H,5-8H2,1H3,(H,25,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine?
N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine has a molecular weight of 393.88 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-11-piperazin-1-yl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-amine is sourced from PubChem (CID 11349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).