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

C23H27N — CID 139469815

IUPAC1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
SMILESCC=CC1(C2CC=C(C)C=C2C2=NC=CC3C=CC=CC23)CC1C
InChIInChI=1S/C23H27N/c1-4-12-23(15-17(23)3)21-10-9-16(2)14-20(21)22-19-8-6-5-7-18(19)11-13-24-22/h4-9,11-14,17-19,21H,10,15H2,1-3H3
InChIKeyLYNCVOFSHNONII-UHFFFAOYSA-N
MW317.48 g/mol
LogP5.81
Rot. Bonds3

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

1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline (PubChem CID 139469815) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
PubChem CID139469815
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline
SMILESCC=CC1(C2CC=C(C)C=C2C2=NC=CC3C=CC=CC23)CC1C
InChIInChI=1S/C23H27N/c1-4-12-23(15-17(23)3)21-10-9-16(2)14-20(21)22-19-8-6-5-7-18(19)11-13-24-22/h4-9,11-14,17-19,21H,10,15H2,1-3H3
InChIKeyLYNCVOFSHNONII-UHFFFAOYSA-N
XLogP5.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 55.81
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-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The IUPAC name of 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline (CID 139469815) is 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The canonical SMILES for 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline is CC=CC1(C2CC=C(C)C=C2C2=NC=CC3C=CC=CC23)CC1C.
What is the InChIKey of 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
The InChIKey is LYNCVOFSHNONII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N/c1-4-12-23(15-17(23)3)21-10-9-16(2)14-20(21)22-19-8-6-5-7-18(19)11-13-24-22/h4-9,11-14,17-19,21H,10,15H2,1-3H3.
What are the key properties of 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline?
1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline has a molecular weight of 317.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 139469815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).