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

C21H21ClN6 — CID 11257875

IUPACN-(2-chloro-6-methylphenyl)-12-piperidin-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(N3CCCCC3)nc2n2cncc12
InChIInChI=1S/C21H21ClN6/c1-14-6-5-7-15(22)19(14)26-20-17-12-23-13-28(17)21-16(24-20)8-9-18(25-21)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)
InChIKeyJDMKPTIBDMBQSP-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.97
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-12-piperidin-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-piperidin-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 11257875) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-12-piperidin-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-piperidin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
PubChem CID11257875
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC NameN-(2-chloro-6-methylphenyl)-12-piperidin-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(N3CCCCC3)nc2n2cncc12
InChIInChI=1S/C21H21ClN6/c1-14-6-5-7-15(22)19(14)26-20-17-12-23-13-28(17)21-16(24-20)8-9-18(25-21)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)
InChIKeyJDMKPTIBDMBQSP-UHFFFAOYSA-N
XLogP4.97
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chloro-6-methylphenyl)-12-piperidin-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-piperidin-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-piperidin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine (CID 11257875) is N-(2-chloro-6-methylphenyl)-12-piperidin-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-piperidin-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-piperidin-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(N3CCCCC3)nc2n2cncc12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-12-piperidin-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 JDMKPTIBDMBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-14-6-5-7-15(22)19(14)26-20-17-12-23-13-28(17)21-16(24-20)8-9-18(25-21)27-10-3-2-4-11-27/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-12-piperidin-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-piperidin-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 392.89 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-12-piperidin-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 11257875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).