N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine

C19H13ClN6 — CID 170925144

IUPACN-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine
SMILESClc1cccc(CNc2nc3ccncc3c3nc4ccncn4c23)c1
InChIInChI=1S/C19H13ClN6/c20-13-3-1-2-12(8-13)9-23-19-18-17(14-10-21-6-4-15(14)24-19)25-16-5-7-22-11-26(16)18/h1-8,10-11H,9H2,(H,23,24)
InChIKeyXSMFGHURJBXIRD-UHFFFAOYSA-N
MW360.81 g/mol
LogP4.09
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine

N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine (PubChem CID 170925144) has the molecular formula C19H13ClN6 and a molecular weight of 360.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine
PubChem CID170925144
Molecular FormulaC19H13ClN6
Molecular Weight360.81 g/mol
Exact Mass360.09
IUPAC NameN-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine
SMILESClc1cccc(CNc2nc3ccncc3c3nc4ccncn4c23)c1
InChIInChI=1S/C19H13ClN6/c20-13-3-1-2-12(8-13)9-23-19-18-17(14-10-21-6-4-15(14)24-19)25-16-5-7-22-11-26(16)18/h1-8,10-11H,9H2,(H,23,24)
InChIKeyXSMFGHURJBXIRD-UHFFFAOYSA-N
XLogP4.09
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine (CID 170925144) is N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine is Clc1cccc(CNc2nc3ccncc3c3nc4ccncn4c23)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine?
The InChIKey is XSMFGHURJBXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6/c20-13-3-1-2-12(8-13)9-23-19-18-17(14-10-21-6-4-15(14)24-19)25-16-5-7-22-11-26(16)18/h1-8,10-11H,9H2,(H,23,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine?
N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine has a molecular weight of 360.81 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4,8,11,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-9-amine is sourced from PubChem (CID 170925144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).