1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline

C18H17N — CID 174464915

IUPAC1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline
SMILESC=CCC1(c2nccc3ccccc23)C=CC=CC1
InChIInChI=1S/C18H17N/c1-2-11-18(12-6-3-7-13-18)17-16-9-5-4-8-15(16)10-14-19-17/h2-10,12,14H,1,11,13H2
InChIKeyNMUKHHMWTMYTID-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.56
Rot. Bonds3

About 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline

1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline (PubChem CID 174464915) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline
PubChem CID174464915
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline
SMILESC=CCC1(c2nccc3ccccc23)C=CC=CC1
InChIInChI=1S/C18H17N/c1-2-11-18(12-6-3-7-13-18)17-16-9-5-4-8-15(16)10-14-19-17/h2-10,12,14H,1,11,13H2
InChIKeyNMUKHHMWTMYTID-UHFFFAOYSA-N
XLogP4.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Quinoline
CID 7047
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Azatadine
CID 19861
Isoquinoline
CID 8405
Anabaseine
CID 18985
4-Phenylpyridine
CID 13651
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
5-Aminoisoquinoline
CID 70766

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline?
The IUPAC name of 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline (CID 174464915) is 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline.
What is the SMILES notation for 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline?
The canonical SMILES for 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline is C=CCC1(c2nccc3ccccc23)C=CC=CC1.
What is the InChIKey of 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline?
The InChIKey is NMUKHHMWTMYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N/c1-2-11-18(12-6-3-7-13-18)17-16-9-5-4-8-15(16)10-14-19-17/h2-10,12,14H,1,11,13H2.
What are the key properties of 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline?
1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline has a molecular weight of 247.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enylcyclohexa-2,4-dien-1-yl)isoquinoline is sourced from PubChem (CID 174464915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).