10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine

C21H19ClN6 — CID 46838535

IUPAC10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
SMILESNc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)C1CCc3ccccc3C1=N2
InChIInChI=1S/C21H19ClN6/c22-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)25-18-19(23)27-21(24)28-20(18)26-16/h1-6,8-9,15-16H,7,10H2,(H5,23,24,26,27,28)
InChIKeyMSMNHRUJBYREDU-UHFFFAOYSA-N
MW390.88 g/mol
LogP4.14
Rot. Bonds1

About 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine

10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine (PubChem CID 46838535) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine.

Molecular Properties

Compound Name10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
PubChem CID46838535
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
SMILESNc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)C1CCc3ccccc3C1=N2
InChIInChI=1S/C21H19ClN6/c22-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)25-18-19(23)27-21(24)28-20(18)26-16/h1-6,8-9,15-16H,7,10H2,(H5,23,24,26,27,28)
InChIKeyMSMNHRUJBYREDU-UHFFFAOYSA-N
XLogP4.14
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The IUPAC name of 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine (CID 46838535) is 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine.
What is the SMILES notation for 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The canonical SMILES for 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine is Nc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)C1CCc3ccccc3C1=N2.
What is the InChIKey of 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The InChIKey is MSMNHRUJBYREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c22-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)25-18-19(23)27-21(24)28-20(18)26-16/h1-6,8-9,15-16H,7,10H2,(H5,23,24,26,27,28).
What are the key properties of 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine has a molecular weight of 390.88 g/mol, XLogP of 4.14, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine is sourced from PubChem (CID 46838535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).