(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

C23H28N2O2 — CID 46956299

IUPAC(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](C1CC=CCC1)N[C@@H](c1ccc(C)cn1)C2
InChIInChI=1S/C23H28N2O2/c1-15-9-10-19(24-14-15)20-11-17-12-21(26-2)22(27-3)13-18(17)23(25-20)16-7-5-4-6-8-16/h4-5,9-10,12-14,16,20,23,25H,6-8,11H2,1-3H3/t16?,20-,23-/m1/s1
InChIKeyKCOOJXQVUATHNA-JRAJRYKFSA-N
MW364.49 g/mol
LogP4.69
Rot. Bonds4

About (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 46956299) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID46956299
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](C1CC=CCC1)N[C@@H](c1ccc(C)cn1)C2
InChIInChI=1S/C23H28N2O2/c1-15-9-10-19(24-14-15)20-11-17-12-21(26-2)22(27-3)13-18(17)23(25-20)16-7-5-4-6-8-16/h4-5,9-10,12-14,16,20,23,25H,6-8,11H2,1-3H3/t16?,20-,23-/m1/s1
InChIKeyKCOOJXQVUATHNA-JRAJRYKFSA-N
XLogP4.69
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline (CID 46956299) is (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)[C@@H](C1CC=CCC1)N[C@@H](c1ccc(C)cn1)C2.
What is the InChIKey of (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KCOOJXQVUATHNA-JRAJRYKFSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15-9-10-19(24-14-15)20-11-17-12-21(26-2)22(27-3)13-18(17)23(25-20)16-7-5-4-6-8-16/h4-5,9-10,12-14,16,20,23,25H,6-8,11H2,1-3H3/t16?,20-,23-/m1/s1.
What are the key properties of (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline?
(1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 364.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-cyclohex-3-en-1-yl-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 46956299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).