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

C23H39N — CID 70430028

IUPAC(2R,7S)-2-pentyl-7-propyl-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](CCC)CCC32)C1
InChIInChI=1S/C23H39N/c1-3-5-6-13-23(17-24)14-12-22-20(16-23)10-9-19-15-18(7-4-2)8-11-21(19)22/h18-22H,3-16H2,1-2H3/t18-,19?,20?,21?,22?,23+/m0/s1
InChIKeyKGKSDJMVCCHZOP-YAFQNKTLSA-N
MW329.57 g/mol
LogP7.12
Rot. Bonds6

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

(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile (PubChem CID 70430028) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
PubChem CID70430028
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(2R,7S)-2-pentyl-7-propyl-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](CCC)CCC32)C1
InChIInChI=1S/C23H39N/c1-3-5-6-13-23(17-24)14-12-22-20(16-23)10-9-19-15-18(7-4-2)8-11-21(19)22/h18-22H,3-16H2,1-2H3/t18-,19?,20?,21?,22?,23+/m0/s1
InChIKeyKGKSDJMVCCHZOP-YAFQNKTLSA-N
XLogP7.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(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-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The IUPAC name of (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) is (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.
What is the SMILES notation for (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The canonical SMILES for (2R,7S)-2-pentyl-7-propyl-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](CCC)CCC32)C1.
What is the InChIKey of (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The InChIKey is KGKSDJMVCCHZOP-YAFQNKTLSA-N. The full InChI is InChI=1S/C23H39N/c1-3-5-6-13-23(17-24)14-12-22-20(16-23)10-9-19-15-18(7-4-2)8-11-21(19)22/h18-22H,3-16H2,1-2H3/t18-,19?,20?,21?,22?,23+/m0/s1.
What are the key properties of (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile is sourced from PubChem (CID 70430028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).