N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine

C21H22Cl2N6O2 — CID 102127232

IUPACN-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine
SMILESO=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1N2Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N6O2/c22-15-5-7-16(8-6-15)25-28-17-2-1-3-19(28)27-11-10-26(21(27)20(17)29(30)31)13-14-4-9-18(23)24-12-14/h4-9,12,17,19,25H,1-3,10-11,13H2
InChIKeyCWHTZHXCRLQFBP-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.17
Rot. Bonds5

About N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine

N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine (PubChem CID 102127232) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine
PubChem CID102127232
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC NameN-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine
SMILESO=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1N2Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N6O2/c22-15-5-7-16(8-6-15)25-28-17-2-1-3-19(28)27-11-10-26(21(27)20(17)29(30)31)13-14-4-9-18(23)24-12-14/h4-9,12,17,19,25H,1-3,10-11,13H2
InChIKeyCWHTZHXCRLQFBP-UHFFFAOYSA-N
XLogP4.17
TPSA77.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine?
The IUPAC name of N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine (CID 102127232) is N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine is O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1N2Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine?
The InChIKey is CWHTZHXCRLQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c22-15-5-7-16(8-6-15)25-28-17-2-1-3-19(28)27-11-10-26(21(27)20(17)29(30)31)13-14-4-9-18(23)24-12-14/h4-9,12,17,19,25H,1-3,10-11,13H2.
What are the key properties of N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine?
N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine has a molecular weight of 461.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine is sourced from PubChem (CID 102127232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).