3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine

C27H31N — CID 67951358

IUPAC3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine
SMILESC1=CNCC(C2=CCC(C3=C4C=CC=CC4C(C4=CCCC=C4)CC3)CC2)=C1
InChIInChI=1S/C27H31N/c1-2-7-21(8-3-1)24-16-17-25(27-11-5-4-10-26(24)27)22-14-12-20(13-15-22)23-9-6-18-28-19-23/h2,4-12,18,22,24,26,28H,1,3,13-17,19H2
InChIKeyKLCQGPYGVMULML-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.48
Rot. Bonds3

About 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine

3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine (PubChem CID 67951358) has the molecular formula C27H31N and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine
PubChem CID67951358
Molecular FormulaC27H31N
Molecular Weight369.55 g/mol
Exact Mass369.25
IUPAC Name3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine
SMILESC1=CNCC(C2=CCC(C3=C4C=CC=CC4C(C4=CCCC=C4)CC3)CC2)=C1
InChIInChI=1S/C27H31N/c1-2-7-21(8-3-1)24-16-17-25(27-11-5-4-10-26(24)27)22-14-12-20(13-15-22)23-9-6-18-28-19-23/h2,4-12,18,22,24,26,28H,1,3,13-17,19H2
InChIKeyKLCQGPYGVMULML-UHFFFAOYSA-N
XLogP6.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine?
The IUPAC name of 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine (CID 67951358) is 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine.
What is the SMILES notation for 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine?
The canonical SMILES for 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine is C1=CNCC(C2=CCC(C3=C4C=CC=CC4C(C4=CCCC=C4)CC3)CC2)=C1.
What is the InChIKey of 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine?
The InChIKey is KLCQGPYGVMULML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N/c1-2-7-21(8-3-1)24-16-17-25(27-11-5-4-10-26(24)27)22-14-12-20(13-15-22)23-9-6-18-28-19-23/h2,4-12,18,22,24,26,28H,1,3,13-17,19H2.
What are the key properties of 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine?
3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine has a molecular weight of 369.55 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2-dihydropyridine is sourced from PubChem (CID 67951358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).