14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C23H25N3O2 — CID 2867884

IUPAC14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCCN(Cc2ccc([N+](=O)[O-])cc2)C3CCC1
InChIInChI=1S/C23H25N3O2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)25(21)13-3-12-24(22)15-17-7-9-18(10-8-17)26(27)28/h6-11,14,22H,2-5,12-13,15H2,1H3
InChIKeyGWEMOTHVMGTIHO-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.14
Rot. Bonds3

About 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 2867884) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID2867884
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCCN(Cc2ccc([N+](=O)[O-])cc2)C3CCC1
InChIInChI=1S/C23H25N3O2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)25(21)13-3-12-24(22)15-17-7-9-18(10-8-17)26(27)28/h6-11,14,22H,2-5,12-13,15H2,1H3
InChIKeyGWEMOTHVMGTIHO-UHFFFAOYSA-N
XLogP5.14
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 2867884) is 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc([N+](=O)[O-])cc2)C3CCC1.
What is the InChIKey of 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is GWEMOTHVMGTIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)25(21)13-3-12-24(22)15-17-7-9-18(10-8-17)26(27)28/h6-11,14,22H,2-5,12-13,15H2,1H3.
What are the key properties of 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 375.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 2867884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).