6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile

C25H31N — CID 20808419

IUPAC6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
SMILESCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1
InChIInChI=1S/C25H31N/c1-2-3-4-18-5-7-22-15-24(11-9-20(22)13-18)25-12-10-21-14-19(17-26)6-8-23(21)16-25/h6,8,10,12,14,16,18,20,22,24H,2-5,7,9,11,13,15H2,1H3/t18-,20?,22-,24?/m1/s1
InChIKeyJMZWBVZRUNLLMN-KSASVDEESA-N
MW345.53 g/mol
LogP7.20
Rot. Bonds4

About 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile

6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile (PubChem CID 20808419) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
PubChem CID20808419
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
SMILESCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1
InChIInChI=1S/C25H31N/c1-2-3-4-18-5-7-22-15-24(11-9-20(22)13-18)25-12-10-21-14-19(17-26)6-8-23(21)16-25/h6,8,10,12,14,16,18,20,22,24H,2-5,7,9,11,13,15H2,1H3/t18-,20?,22-,24?/m1/s1
InChIKeyJMZWBVZRUNLLMN-KSASVDEESA-N
XLogP7.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
2,3-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384822
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
CID 20808471
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383841
2-(difluoromethoxy)-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383380
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 20808401

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile (CID 20808419) is 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile is CCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1.
What is the InChIKey of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The InChIKey is JMZWBVZRUNLLMN-KSASVDEESA-N. The full InChI is InChI=1S/C25H31N/c1-2-3-4-18-5-7-22-15-24(11-9-20(22)13-18)25-12-10-21-14-19(17-26)6-8-23(21)16-25/h6,8,10,12,14,16,18,20,22,24H,2-5,7,9,11,13,15H2,1H3/t18-,20?,22-,24?/m1/s1.
What are the key properties of 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile has a molecular weight of 345.53 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 20808419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).