1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline

C22H23N — CID 126591577

IUPAC1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
SMILESCC=CC1(C2CC=CC=C2c2nccc3ccccc23)CC1C
InChIInChI=1S/C22H23N/c1-3-13-22(15-16(22)2)20-11-7-6-10-19(20)21-18-9-5-4-8-17(18)12-14-23-21/h3-10,12-14,16,20H,11,15H2,1-2H3
InChIKeySVMUVQYBJSDZFI-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.80
Rot. Bonds3

About 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline

1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline (PubChem CID 126591577) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
PubChem CID126591577
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
SMILESCC=CC1(C2CC=CC=C2c2nccc3ccccc23)CC1C
InChIInChI=1S/C22H23N/c1-3-13-22(15-16(22)2)20-11-7-6-10-19(20)21-18-9-5-4-8-17(18)12-14-23-21/h3-10,12-14,16,20H,11,15H2,1-2H3
InChIKeySVMUVQYBJSDZFI-UHFFFAOYSA-N
XLogP5.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.80
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

(+-)-Dimethindene
CID 21855
Quinoline
CID 7047
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Azatadine
CID 19861
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
5-Aminoisoquinoline
CID 70766
2-(3-Phenylpropyl)Pyridine
CID 459494
Lauryl Isoquinolinium Bromide
CID 7132
8-Methylquinoline
CID 11910

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline?
The IUPAC name of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline (CID 126591577) is 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline.
What is the SMILES notation for 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline?
The canonical SMILES for 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline is CC=CC1(C2CC=CC=C2c2nccc3ccccc23)CC1C.
What is the InChIKey of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline?
The InChIKey is SVMUVQYBJSDZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-3-13-22(15-16(22)2)20-11-7-6-10-19(20)21-18-9-5-4-8-17(18)12-14-23-21/h3-10,12-14,16,20H,11,15H2,1-2H3.
What are the key properties of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline?
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline has a molecular weight of 301.43 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline is sourced from PubChem (CID 126591577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).