2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine

C23H27N — CID 89431640

IUPAC2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine
SMILESCC1=NC(/C2=C/C=C\C=C/C3CC=CC4CC=C2C(C)C43)=CCC1
InChIInChI=1S/C23H27N/c1-16-8-6-13-22(24-16)21-12-5-3-4-9-18-10-7-11-19-14-15-20(21)17(2)23(18)19/h3-5,7,9,11-13,15,17-19,23H,6,8,10,14H2,1-2H3/b5-3-,9-4-,21-12+
InChIKeyHPUDPDKSWHQWGM-DTTPNFJSSA-N
MW317.48 g/mol
LogP5.95
Rot. Bonds1

About 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine

2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine (PubChem CID 89431640) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine
PubChem CID89431640
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine
SMILESCC1=NC(/C2=C/C=C\C=C/C3CC=CC4CC=C2C(C)C43)=CCC1
InChIInChI=1S/C23H27N/c1-16-8-6-13-22(24-16)21-12-5-3-4-9-18-10-7-11-19-14-15-20(21)17(2)23(18)19/h3-5,7,9,11-13,15,17-19,23H,6,8,10,14H2,1-2H3/b5-3-,9-4-,21-12+
InChIKeyHPUDPDKSWHQWGM-DTTPNFJSSA-N
XLogP5.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine?
The IUPAC name of 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine (CID 89431640) is 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine.
What is the SMILES notation for 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine?
The canonical SMILES for 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine is CC1=NC(/C2=C/C=C\C=C/C3CC=CC4CC=C2C(C)C43)=CCC1.
What is the InChIKey of 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine?
The InChIKey is HPUDPDKSWHQWGM-DTTPNFJSSA-N. The full InChI is InChI=1S/C23H27N/c1-16-8-6-13-22(24-16)21-12-5-3-4-9-18-10-7-11-19-14-15-20(21)17(2)23(18)19/h3-5,7,9,11-13,15,17-19,23H,6,8,10,14H2,1-2H3/b5-3-,9-4-,21-12+.
What are the key properties of 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine?
2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine has a molecular weight of 317.48 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(9Z,11E,13E)-15-methyl-14-tricyclo[6.6.2.04,16]hexadeca-1,5,9,11,13-pentaenyl]-3,4-dihydropyridine is sourced from PubChem (CID 89431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).