4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile

C29H36N2 — CID 102422975

IUPAC4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
SMILESCC(C)=CCC[C@H](C)c1cc(C#N)c(N2CCC(C)CC2)c2c1-c1ccccc1CC2
InChIInChI=1S/C29H36N2/c1-20(2)8-7-9-22(4)27-18-24(19-30)29(31-16-14-21(3)15-17-31)26-13-12-23-10-5-6-11-25(23)28(26)27/h5-6,8,10-11,18,21-22H,7,9,12-17H2,1-4H3/t22-/m0/s1
InChIKeyRZWIZAADEKSOEI-QFIPXVFZSA-N
MW412.62 g/mol
LogP7.41
Rot. Bonds5

About 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile

4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile (PubChem CID 102422975) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
PubChem CID102422975
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
SMILESCC(C)=CCC[C@H](C)c1cc(C#N)c(N2CCC(C)CC2)c2c1-c1ccccc1CC2
InChIInChI=1S/C29H36N2/c1-20(2)8-7-9-22(4)27-18-24(19-30)29(31-16-14-21(3)15-17-31)26-13-12-23-10-5-6-11-25(23)28(26)27/h5-6,8,10-11,18,21-22H,7,9,12-17H2,1-4H3/t22-/m0/s1
InChIKeyRZWIZAADEKSOEI-QFIPXVFZSA-N
XLogP7.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583444
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile
CID 102081518
ethane;2-ethyl-5-(3-methylpyrrolidin-1-yl)benzonitrile
CID 170761028
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
3,7,11-trimethyldodeca-2,6,10-trienyl 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoate
CID 91167435
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
1-(3,3-diphenylprop-2-enyl)-4-methylpiperidine
CID 70921626
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583445

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile?
The IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile (CID 102422975) is 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile.
What is the SMILES notation for 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile?
The canonical SMILES for 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile is CC(C)=CCC[C@H](C)c1cc(C#N)c(N2CCC(C)CC2)c2c1-c1ccccc1CC2.
What is the InChIKey of 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile?
The InChIKey is RZWIZAADEKSOEI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N2/c1-20(2)8-7-9-22(4)27-18-24(19-30)29(31-16-14-21(3)15-17-31)26-13-12-23-10-5-6-11-25(23)28(26)27/h5-6,8,10-11,18,21-22H,7,9,12-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile?
4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile has a molecular weight of 412.62 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-6-methylhept-5-en-2-yl]-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 102422975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).