(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile

C17H29N — CID 18643127

IUPAC(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile
SMILESCCC[C@@H]1CC[C@@H]2CCCC(C#N)(CCC)[C@@H]2C1
InChIInChI=1S/C17H29N/c1-3-6-14-8-9-15-7-5-11-17(13-18,10-4-2)16(15)12-14/h14-16H,3-12H2,1-2H3/t14-,15+,16-,17?/m1/s1
InChIKeyUQEBJVXVVFWQKP-LVYZTWJOSA-N
MW247.43 g/mol
LogP5.31
Rot. Bonds4

About (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile

(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile (PubChem CID 18643127) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile
PubChem CID18643127
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile
SMILESCCC[C@@H]1CC[C@@H]2CCCC(C#N)(CCC)[C@@H]2C1
InChIInChI=1S/C17H29N/c1-3-6-14-8-9-15-7-5-11-17(13-18,10-4-2)16(15)12-14/h14-16H,3-12H2,1-2H3/t14-,15+,16-,17?/m1/s1
InChIKeyUQEBJVXVVFWQKP-LVYZTWJOSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643274
trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
CID 18643211
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
3-propylbicyclo[4.2.0]octane
CID 145186098
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 18603491
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70430028
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile (CID 18643127) is (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile is CCC[C@@H]1CC[C@@H]2CCCC(C#N)(CCC)[C@@H]2C1.
What is the InChIKey of (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile?
The InChIKey is UQEBJVXVVFWQKP-LVYZTWJOSA-N. The full InChI is InChI=1S/C17H29N/c1-3-6-14-8-9-15-7-5-11-17(13-18,10-4-2)16(15)12-14/h14-16H,3-12H2,1-2H3/t14-,15+,16-,17?/m1/s1.
What are the key properties of (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile?
(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile has a molecular weight of 247.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 18643127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).