(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline

C20H25N — CID 134550772

IUPAC(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline
SMILESCC1=C(C(C)C)CC(C)C(C2=NC=C[C@@H]3CC=CC=C23)=C1
InChIInChI=1S/C20H25N/c1-13(2)18-11-15(4)19(12-14(18)3)20-17-8-6-5-7-16(17)9-10-21-20/h5-6,8-10,12-13,15-16H,7,11H2,1-4H3/t15?,16-/m0/s1
InChIKeyZYTFHGMZDBVJKV-LYKKTTPLSA-N
MW279.43 g/mol
LogP5.40
Rot. Bonds2

About (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline

(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline (PubChem CID 134550772) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline.

Molecular Properties

Compound Name(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline
PubChem CID134550772
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline
SMILESCC1=C(C(C)C)CC(C)C(C2=NC=C[C@@H]3CC=CC=C23)=C1
InChIInChI=1S/C20H25N/c1-13(2)18-11-15(4)19(12-14(18)3)20-17-8-6-5-7-16(17)9-10-21-20/h5-6,8-10,12-13,15-16H,7,11H2,1-4H3/t15?,16-/m0/s1
InChIKeyZYTFHGMZDBVJKV-LYKKTTPLSA-N
XLogP5.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline?
The IUPAC name of (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline (CID 134550772) is (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline.
What is the SMILES notation for (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline?
The canonical SMILES for (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline is CC1=C(C(C)C)CC(C)C(C2=NC=C[C@@H]3CC=CC=C23)=C1.
What is the InChIKey of (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline?
The InChIKey is ZYTFHGMZDBVJKV-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H25N/c1-13(2)18-11-15(4)19(12-14(18)3)20-17-8-6-5-7-16(17)9-10-21-20/h5-6,8-10,12-13,15-16H,7,11H2,1-4H3/t15?,16-/m0/s1.
What are the key properties of (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline?
(4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline has a molecular weight of 279.43 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(3,6-dimethyl-4-propan-2-ylcyclohexa-1,3-dien-1-yl)-4a,5-dihydroisoquinoline is sourced from PubChem (CID 134550772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).