1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline

C23H23N — CID 123636128

IUPAC1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
SMILESC1=CCCC(C2N=CCC3C4=C(C=CC32)C2C=CC=CC2C=C4)=C1
InChIInChI=1S/C23H23N/c1-2-7-17(8-3-1)23-22-13-12-19-18-9-5-4-6-16(18)10-11-20(19)21(22)14-15-24-23/h1-2,4-7,9-13,15-16,18,21-23H,3,8,14H2
InChIKeyGIFZOGDIVBRXGA-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.13
Rot. Bonds1

About 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline

1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline (PubChem CID 123636128) has the molecular formula C23H23N and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
PubChem CID123636128
Molecular FormulaC23H23N
Molecular Weight313.44 g/mol
Exact Mass313.18
IUPAC Name1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
SMILESC1=CCCC(C2N=CCC3C4=C(C=CC32)C2C=CC=CC2C=C4)=C1
InChIInChI=1S/C23H23N/c1-2-7-17(8-3-1)23-22-13-12-19-18-9-5-4-6-16(18)10-11-20(19)21(22)14-15-24-23/h1-2,4-7,9-13,15-16,18,21-23H,3,8,14H2
InChIKeyGIFZOGDIVBRXGA-UHFFFAOYSA-N
XLogP5.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(12cR,12dS)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-b]pyridine
CID 139244148
(12cR,12dR)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-c]pyridine
CID 139244149
(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
CID 139244157
(12cR,12dR)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-c]pyridine
CID 139244160
1,2,3,4,8a,9,9a,10a-Octahydroacridine
CID 54052890
8-Pentyl-6,7,8,8a-tetrahydroquinoline
CID 57045796
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566
3,4,6,6a,7,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 57100469
4,16-Diazatetracyclo[7.6.1.02,7.010,15]hexadeca-1(16),3,6,11,13-pentaene
CID 57158404
3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydro-2H-pyrrole
CID 67951663
3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
CID 67951724
7-(1-Cyclohexa-2,4-dien-1-yl-3-methylbutyl)-4-cyclohex-2-en-1-yl-2,8-dimethyl-3,4,4a,7,8,8a-hexahydroquinoline
CID 68332254

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline (CID 123636128) is 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline is C1=CCCC(C2N=CCC3C4=C(C=CC32)C2C=CC=CC2C=C4)=C1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline?
The InChIKey is GIFZOGDIVBRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N/c1-2-7-17(8-3-1)23-22-13-12-19-18-9-5-4-6-16(18)10-11-20(19)21(22)14-15-24-23/h1-2,4-7,9-13,15-16,18,21-23H,3,8,14H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline?
1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline has a molecular weight of 313.44 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 123636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).