(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile

C21H25NO — CID 138635084

IUPAC(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@@H](Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C21H25NO/c1-20(2)18-10-9-16(11-15-7-5-4-6-8-15)12-21(18,3)13-17(14-22)19(20)23/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18-,21+/m1/s1
InChIKeyPHNSGURBIQVDRD-BLIXFSHQSA-N
MW307.44 g/mol
LogP4.71
Rot. Bonds2

About (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile

(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile (PubChem CID 138635084) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
PubChem CID138635084
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@@H](Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C21H25NO/c1-20(2)18-10-9-16(11-15-7-5-4-6-8-15)12-21(18,3)13-17(14-22)19(20)23/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18-,21+/m1/s1
InChIKeyPHNSGURBIQVDRD-BLIXFSHQSA-N
XLogP4.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(4aS,7S,8aR)-7-benzyl-7-hydroxy-4,4,8a-trimethyl-3-oxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 155139382
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aS,8aR)-6-benzyl-3-isocyano-1,1,4a-trimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 155617808
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138660422
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
cyclopropylmethylbenzene;ethane;methane
CID 142248267

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The IUPAC name of (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile (CID 138635084) is (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile.
What is the SMILES notation for (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The canonical SMILES for (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C[C@@H](Cc3ccccc3)CC[C@H]12.
What is the InChIKey of (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
The InChIKey is PHNSGURBIQVDRD-BLIXFSHQSA-N. The full InChI is InChI=1S/C21H25NO/c1-20(2)18-10-9-16(11-15-7-5-4-6-8-15)12-21(18,3)13-17(14-22)19(20)23/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18-,21+/m1/s1.
What are the key properties of (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile?
(4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile has a molecular weight of 307.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aS)-7-benzyl-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile is sourced from PubChem (CID 138635084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).