1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline

C29H33N — CID 123796131

IUPAC1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
SMILESCCC1CC(CC(C)C)=CC=C1C1=C2C=CC3=C(C=CC4C=CC=CC34)C2CC=N1
InChIInChI=1S/C29H33N/c1-4-21-18-20(17-19(2)3)9-11-24(21)29-28-14-13-25-23-8-6-5-7-22(23)10-12-26(25)27(28)15-16-30-29/h5-14,16,19,21-23,27H,4,15,17-18H2,1-3H3
InChIKeyBYMAUPUPVYSSLJ-UHFFFAOYSA-N
MW395.59 g/mol
LogP7.45
Rot. Bonds4

About 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline

1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline (PubChem CID 123796131) has the molecular formula C29H33N and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
PubChem CID123796131
Molecular FormulaC29H33N
Molecular Weight395.59 g/mol
Exact Mass395.26
IUPAC Name1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
SMILESCCC1CC(CC(C)C)=CC=C1C1=C2C=CC3=C(C=CC4C=CC=CC34)C2CC=N1
InChIInChI=1S/C29H33N/c1-4-21-18-20(17-19(2)3)9-11-24(21)29-28-14-13-25-23-8-6-5-7-22(23)10-12-26(25)27(28)15-16-30-29/h5-14,16,19,21-23,27H,4,15,17-18H2,1-3H3
InChIKeyBYMAUPUPVYSSLJ-UHFFFAOYSA-N
XLogP7.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 57.45
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
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
4,7-Dimethyl-1,5,5a,6-tetrahydroquinolino[3,2-c]acridine
CID 87436462
4-[5-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 88488100
4-[4-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydropyridine
CID 88488240
6-Cyclohexa-2,4-dien-1-yl-3-[5-[10-(2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
CID 88488295
6-Cyclohexa-2,4-dien-1-yl-3-[5-[10-(5-methyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
CID 88488298

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The IUPAC name of 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline (CID 123796131) is 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline.
What is the SMILES notation for 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The canonical SMILES for 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline is CCC1CC(CC(C)C)=CC=C1C1=C2C=CC3=C(C=CC4C=CC=CC34)C2CC=N1.
What is the InChIKey of 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
The InChIKey is BYMAUPUPVYSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N/c1-4-21-18-20(17-19(2)3)9-11-24(21)29-28-14-13-25-23-8-6-5-7-22(23)10-12-26(25)27(28)15-16-30-29/h5-14,16,19,21-23,27H,4,15,17-18H2,1-3H3.
What are the key properties of 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline?
1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline has a molecular weight of 395.59 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 123796131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).