1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline

C22H25N — CID 134286196

IUPAC1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
SMILESCC=CC1(C2CC=CC=C2C2=NC=CC3C=CC=CC23)CC1C
InChIInChI=1S/C22H25N/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/h3-10,12-14,16-18,20H,11,15H2,1-2H3
InChIKeyCXJUHXIUNFWXHO-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.42
Rot. Bonds3

About 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline

1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline (PubChem CID 134286196) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
PubChem CID134286196
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
SMILESCC=CC1(C2CC=CC=C2C2=NC=CC3C=CC=CC23)CC1C
InChIInChI=1S/C22H25N/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/h3-10,12-14,16-18,20H,11,15H2,1-2H3
InChIKeyCXJUHXIUNFWXHO-UHFFFAOYSA-N
XLogP5.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The IUPAC name of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline (CID 134286196) is 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The canonical SMILES for 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline is CC=CC1(C2CC=CC=C2C2=NC=CC3C=CC=CC23)CC1C.
What is the InChIKey of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The InChIKey is CXJUHXIUNFWXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/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/h3-10,12-14,16-18,20H,11,15H2,1-2H3.
What are the key properties of 1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline has a molecular weight of 303.45 g/mol, XLogP of 5.42, 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]-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 134286196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).