(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline

C20H23N — CID 126634784

IUPAC(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline
SMILESC[C@@H]1C=CC2C=CN=C(C3=C(C4C=CC4)C=CCC3)C2C1
InChIInChI=1S/C20H23N/c1-14-9-10-16-11-12-21-20(19(16)13-14)18-8-3-2-7-17(18)15-5-4-6-15/h2,4-5,7,9-12,14-16,19H,3,6,8,13H2,1H3/t14-,15?,16?,19?/m1/s1
InChIKeyAXSRLWDFIUEUOF-XYLATYTLSA-N
MW277.41 g/mol
LogP5.01
Rot. Bonds2

About (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline

(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline (PubChem CID 126634784) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline
PubChem CID126634784
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline
SMILESC[C@@H]1C=CC2C=CN=C(C3=C(C4C=CC4)C=CCC3)C2C1
InChIInChI=1S/C20H23N/c1-14-9-10-16-11-12-21-20(19(16)13-14)18-8-3-2-7-17(18)15-5-4-6-15/h2,4-5,7,9-12,14-16,19H,3,6,8,13H2,1H3/t14-,15?,16?,19?/m1/s1
InChIKeyAXSRLWDFIUEUOF-XYLATYTLSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.01
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 (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline?
The IUPAC name of (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline (CID 126634784) is (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline.
What is the SMILES notation for (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline?
The canonical SMILES for (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline is C[C@@H]1C=CC2C=CN=C(C3=C(C4C=CC4)C=CCC3)C2C1.
What is the InChIKey of (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline?
The InChIKey is AXSRLWDFIUEUOF-XYLATYTLSA-N. The full InChI is InChI=1S/C20H23N/c1-14-9-10-16-11-12-21-20(19(16)13-14)18-8-3-2-7-17(18)15-5-4-6-15/h2,4-5,7,9-12,14-16,19H,3,6,8,13H2,1H3/t14-,15?,16?,19?/m1/s1.
What are the key properties of (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline?
(7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline has a molecular weight of 277.41 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(2-cyclobut-2-en-1-ylcyclohexa-1,3-dien-1-yl)-7-methyl-4a,7,8,8a-tetrahydroisoquinoline is sourced from PubChem (CID 126634784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).