N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine

C26H29N3 — CID 58375473

IUPACN-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccc(CNC)cc1)C2c1ccccc1
InChIInChI=1S/C26H29N3/c1-17-22-10-6-9-21-15-23(19-13-11-18(12-14-19)16-27-2)24(20-7-4-3-5-8-20)26(25(21)22)29-28-17/h3-5,7-8,11-14,21,23-24,27-28H,1,6,9-10,15-16H2,2H3
InChIKeyZDCOABXAXSIMHM-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.25
Rot. Bonds4

About N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine

N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine (PubChem CID 58375473) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine
PubChem CID58375473
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC NameN-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccc(CNC)cc1)C2c1ccccc1
InChIInChI=1S/C26H29N3/c1-17-22-10-6-9-21-15-23(19-13-11-18(12-14-19)16-27-2)24(20-7-4-3-5-8-20)26(25(21)22)29-28-17/h3-5,7-8,11-14,21,23-24,27-28H,1,6,9-10,15-16H2,2H3
InChIKeyZDCOABXAXSIMHM-UHFFFAOYSA-N
XLogP5.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine (CID 58375473) is N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine is C=C1NN=C2C3=C1CCCC3CC(c1ccc(CNC)cc1)C2c1ccccc1.
What is the InChIKey of N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine?
The InChIKey is ZDCOABXAXSIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c1-17-22-10-6-9-21-15-23(19-13-11-18(12-14-19)16-27-2)24(20-7-4-3-5-8-20)26(25(21)22)29-28-17/h3-5,7-8,11-14,21,23-24,27-28H,1,6,9-10,15-16H2,2H3.
What are the key properties of N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine?
N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine has a molecular weight of 383.54 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(4-methylidene-12-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-dien-11-yl)phenyl]methanamine is sourced from PubChem (CID 58375473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).