N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

C24H29ClN8 — CID 11751637

IUPACN-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12
InChIInChI=1S/C24H29ClN8/c1-17-5-4-6-18(25)22(17)29-23-20-15-26-16-33(20)24-19(27-23)7-8-21(28-24)32-13-11-31(12-14-32)10-9-30(2)3/h4-8,15-16H,9-14H2,1-3H3,(H,27,29)
InChIKeyUAMLCFDVHYRSIQ-UHFFFAOYSA-N
MW465.01 g/mol
LogP3.67
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (PubChem CID 11751637) has the molecular formula C24H29ClN8 and a molecular weight of 465.01 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11751637
Molecular FormulaC24H29ClN8
Molecular Weight465.01 g/mol
Exact Mass464.22
IUPAC NameN-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12
InChIInChI=1S/C24H29ClN8/c1-17-5-4-6-18(25)22(17)29-23-20-15-26-16-33(20)24-19(27-23)7-8-21(28-24)32-13-11-31(12-14-32)10-9-30(2)3/h4-8,15-16H,9-14H2,1-3H3,(H,27,29)
InChIKeyUAMLCFDVHYRSIQ-UHFFFAOYSA-N
XLogP3.67
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The IUPAC name of N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11751637) is N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
The InChIKey is UAMLCFDVHYRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8/c1-17-5-4-6-18(25)22(17)29-23-20-15-26-16-33(20)24-19(27-23)7-8-21(28-24)32-13-11-31(12-14-32)10-9-30(2)3/h4-8,15-16H,9-14H2,1-3H3,(H,27,29).
What are the key properties of N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine?
N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine has a molecular weight of 465.01 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 11751637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).