4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline

C23H29N — CID 169177312

IUPAC4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline
SMILESC=C/C=C(\C=C)c1cc(C2CCCCCCC2)c2c(n1)=CCCC=2
InChIInChI=1S/C23H29N/c1-3-12-18(4-2)23-17-21(19-13-8-6-5-7-9-14-19)20-15-10-11-16-22(20)24-23/h3-4,12,15-17,19H,1-2,5-11,13-14H2/b18-12+
InChIKeyHTSAESMELIVLBA-LDADJPATSA-N
MW319.49 g/mol
LogP5.02
Rot. Bonds4

About 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline

4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline (PubChem CID 169177312) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline.

Molecular Properties

Compound Name4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline
PubChem CID169177312
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline
SMILESC=C/C=C(\C=C)c1cc(C2CCCCCCC2)c2c(n1)=CCCC=2
InChIInChI=1S/C23H29N/c1-3-12-18(4-2)23-17-21(19-13-8-6-5-7-9-14-19)20-15-10-11-16-22(20)24-23/h3-4,12,15-17,19H,1-2,5-11,13-14H2/b18-12+
InChIKeyHTSAESMELIVLBA-LDADJPATSA-N
XLogP5.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Hexahydrobenzo[a]acridine
CID 129743703
Octahydrobenz[c]acridine
CID 129784401
8,9,10,11-Tetrahydro-7h-7,11-propanonaphtho-[1,8-bc][1,5]diazocine
CID 155387797
Hexahydrobenzo[c]acridine
CID 168266458
4,7-Dimethyl-1,5,5a,6-tetrahydroquinolino[3,2-c]acridine
CID 87436462
2,3,4,4a,5,6-hexahydro-1H-benzo[a]carbazole
CID 87766675
4-Azatetracyclo[7.6.1.03,12.05,10]hexadeca-3,5,7,10,12-pentaen-11-amine
CID 88450190
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
3-ethyl-11-methyl-2-[(1Z)-3-methylpenta-1,3-dienyl]-4,5,6,7,8,10,11,12-octahydro-1-benzazecine
CID 90738048
1,2,3,4,7,8,9,9a-Octahydroacridine
CID 90876249
8-methyl-11-propan-2-yl-7H-cyclohepta[b]quinoline
CID 91090629
2-Ethenyl-6-methyl-4,6,7,8-tetrahydroquinoline
CID 91413067

Frequently Asked Questions

What is the IUPAC name of 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline?
The IUPAC name of 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline (CID 169177312) is 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline.
What is the SMILES notation for 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline?
The canonical SMILES for 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline is C=C/C=C(\C=C)c1cc(C2CCCCCCC2)c2c(n1)=CCCC=2.
What is the InChIKey of 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline?
The InChIKey is HTSAESMELIVLBA-LDADJPATSA-N. The full InChI is InChI=1S/C23H29N/c1-3-12-18(4-2)23-17-21(19-13-8-6-5-7-9-14-19)20-15-10-11-16-22(20)24-23/h3-4,12,15-17,19H,1-2,5-11,13-14H2/b18-12+.
What are the key properties of 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline?
4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline has a molecular weight of 319.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclooctyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydroquinoline is sourced from PubChem (CID 169177312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).