2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile

C25H30N2 — CID 134425833

IUPAC2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=CN2C(=CC1=C)c1cc(C)c(CCC)cc1CC2C(C)(C)C
InChIInChI=1S/C25H30N2/c1-8-9-19-12-20-13-24(25(5,6)7)27-15-22(18(4)14-26)17(3)11-23(27)21(20)10-16(19)2/h10-12,15,24H,3-4,8-9,13H2,1-2,5-7H3
InChIKeyUQOCSZONLUGSJI-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.09
Rot. Bonds3

About 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile

2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile (PubChem CID 134425833) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile
PubChem CID134425833
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=CN2C(=CC1=C)c1cc(C)c(CCC)cc1CC2C(C)(C)C
InChIInChI=1S/C25H30N2/c1-8-9-19-12-20-13-24(25(5,6)7)27-15-22(18(4)14-26)17(3)11-23(27)21(20)10-16(19)2/h10-12,15,24H,3-4,8-9,13H2,1-2,5-7H3
InChIKeyUQOCSZONLUGSJI-UHFFFAOYSA-N
XLogP6.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane
CID 145135902
6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine
CID 134425749
6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine
CID 134425891
1-(6-ethyl-7-methyl-2-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-3-yl)propan-1-one
CID 91103830
18-tert-butyl-15-(hydroxymethyl)-6-methylidene-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaen-14-one
CID 139462235
(5S)-9-methylidene-12-(4-methylphenyl)-5-propan-2-yl-8-prop-1-en-2-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine
CID 139336290
1-methyl-4-(3-methyl-2-methylidenebut-3-enyl)-5-prop-1-en-2-yl-2-propylbenzene
CID 145385703
5-ethyl-6-methyl-2,3-dihydro-1H-inden-2-amine
CID 142804209
2-N,7-diethyl-3-N,6-dimethyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 90977807
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 123769197
7,12-dimethyl-4-methylidene-3-prop-1-en-2-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene
CID 143226772

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile (CID 134425833) is 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile is C=C(C#N)C1=CN2C(=CC1=C)c1cc(C)c(CCC)cc1CC2C(C)(C)C.
What is the InChIKey of 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile?
The InChIKey is UQOCSZONLUGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-8-9-19-12-20-13-24(25(5,6)7)27-15-22(18(4)14-26)17(3)11-23(27)21(20)10-16(19)2/h10-12,15,24H,3-4,8-9,13H2,1-2,5-7H3.
What are the key properties of 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile?
2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile has a molecular weight of 358.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-10-methyl-2-methylidene-9-propyl-6,7-dihydrobenzo[a]quinolizin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 134425833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).