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

C22H24ClN7 — CID 11418777

IUPACN-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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(N3C[C@@H](C)N[C@@H](C)C3)nc2n2cncc12
InChIInChI=1S/C22H24ClN7/c1-13-5-4-6-16(23)20(13)28-21-18-9-24-12-30(18)22-17(26-21)7-8-19(27-22)29-10-14(2)25-15(3)11-29/h4-9,12,14-15,25H,10-11H2,1-3H3,(H,26,28)/t14-,15+
InChIKeyOUHRNSKWYMMRQI-GASCZTMLSA-N
MW421.94 g/mol
LogP4.17
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 11418777) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11418777
Molecular FormulaC22H24ClN7
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC NameN-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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(N3C[C@@H](C)N[C@@H](C)C3)nc2n2cncc12
InChIInChI=1S/C22H24ClN7/c1-13-5-4-6-16(23)20(13)28-21-18-9-24-12-30(18)22-17(26-21)7-8-19(27-22)29-10-14(2)25-15(3)11-29/h4-9,12,14-15,25H,10-11H2,1-3H3,(H,26,28)/t14-,15+
InChIKeyOUHRNSKWYMMRQI-GASCZTMLSA-N
XLogP4.17
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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

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 N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11418777) is N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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(N3C[C@@H](C)N[C@@H](C)C3)nc2n2cncc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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 OUHRNSKWYMMRQI-GASCZTMLSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-13-5-4-6-16(23)20(13)28-21-18-9-24-12-30(18)22-17(26-21)7-8-19(27-22)29-10-14(2)25-15(3)11-29/h4-9,12,14-15,25H,10-11H2,1-3H3,(H,26,28)/t14-,15+.
What are the key properties of N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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 421.94 g/mol, XLogP of 4.17, 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)-12-[(3R,5S)-3,5-dimethylpiperazin-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 11418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).