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

C22H25N — CID 20808423

IUPAC6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
SMILESC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1
InChIInChI=1S/C22H25N/c1-15-2-4-19-12-21(8-6-17(19)10-15)22-9-7-18-11-16(14-23)3-5-20(18)13-22/h3,5,7,9,11,13,15,17,19,21H,2,4,6,8,10,12H2,1H3/t15-,17?,19-,21?/m1/s1
InChIKeyVRHMYXVPSYHOEQ-YIBJRNTDSA-N
MW303.45 g/mol
LogP6.03
Rot. Bonds1

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

6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile (PubChem CID 20808423) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
PubChem CID20808423
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
SMILESC[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1
InChIInChI=1S/C22H25N/c1-15-2-4-19-12-21(8-6-17(19)10-15)22-9-7-18-11-16(14-23)3-5-20(18)13-22/h3,5,7,9,11,13,15,17,19,21H,2,4,6,8,10,12H2,1H3/t15-,17?,19-,21?/m1/s1
InChIKeyVRHMYXVPSYHOEQ-YIBJRNTDSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carbonitrile
CID 20808409
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
2-(4-chlorophenyl)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384197
(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809824
7-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-methoxynaphthalene
CID 20807536
4-(5,5,7,7-tetradeuterio-6-propyl-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl)benzonitrile
CID 58840173
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate
CID 20808823

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile (CID 20808423) is 6-[(6R,8aR)-6-methyl-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-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile is C[C@@H]1CC[C@@H]2CC(c3ccc4cc(C#N)ccc4c3)CCC2C1.
What is the InChIKey of 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
The InChIKey is VRHMYXVPSYHOEQ-YIBJRNTDSA-N. The full InChI is InChI=1S/C22H25N/c1-15-2-4-19-12-21(8-6-17(19)10-15)22-9-7-18-11-16(14-23)3-5-20(18)13-22/h3,5,7,9,11,13,15,17,19,21H,2,4,6,8,10,12H2,1H3/t15-,17?,19-,21?/m1/s1.
What are the key properties of 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile?
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile has a molecular weight of 303.45 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 20808423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).