(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile

C21H35NO — CID 56625350

IUPAC(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
SMILESCCCCC[C@]1(C#N)CCC2C(CCC3C[C@H](OC)CCC32)C1
InChIInChI=1S/C21H35NO/c1-3-4-5-11-21(15-22)12-10-20-17(14-21)7-6-16-13-18(23-2)8-9-19(16)20/h16-20H,3-14H2,1-2H3/t16?,17?,18-,19?,20?,21+/m1/s1
InChIKeyADHQMGYPTWXPEN-KLEOGNQASA-N
MW317.52 g/mol
LogP5.72
Rot. Bonds5

About (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile

(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile (PubChem CID 56625350) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
PubChem CID56625350
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
SMILESCCCCC[C@]1(C#N)CCC2C(CCC3C[C@H](OC)CCC32)C1
InChIInChI=1S/C21H35NO/c1-3-4-5-11-21(15-22)12-10-20-17(14-21)7-6-16-13-18(23-2)8-9-19(16)20/h16-20H,3-14H2,1-2H3/t16?,17?,18-,19?,20?,21+/m1/s1
InChIKeyADHQMGYPTWXPEN-KLEOGNQASA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile with MolForge

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Related Compounds

(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56608789
(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
(2S,7S)-7-ethyl-2-hexyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70430032
(2S,7S)-2-hexyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429083
(2S,7S)-2-heptyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70430020
(2S,7S)-7-ethyl-2-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429669
(2S,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429117
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The IUPAC name of (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile (CID 56625350) is (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.
What is the SMILES notation for (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The canonical SMILES for (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile is CCCCC[C@]1(C#N)CCC2C(CCC3C[C@H](OC)CCC32)C1.
What is the InChIKey of (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The InChIKey is ADHQMGYPTWXPEN-KLEOGNQASA-N. The full InChI is InChI=1S/C21H35NO/c1-3-4-5-11-21(15-22)12-10-20-17(14-21)7-6-16-13-18(23-2)8-9-19(16)20/h16-20H,3-14H2,1-2H3/t16?,17?,18-,19?,20?,21+/m1/s1.
What are the key properties of (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile has a molecular weight of 317.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile is sourced from PubChem (CID 56625350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).