1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

C16H25NO3 — CID 62373438

IUPAC1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c(OC)c2c1CCNC2C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-16(2,3)15-13-10(7-8-17-15)11(18-4)9-12(19-5)14(13)20-6/h9,15,17H,7-8H2,1-6H3
InChIKeyUQKOQISUXZXLJD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.95
Rot. Bonds3

About 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline

1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62373438) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID62373438
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c(OC)c2c1CCNC2C(C)(C)C
InChIInChI=1S/C16H25NO3/c1-16(2,3)15-13-10(7-8-17-15)11(18-4)9-12(19-5)14(13)20-6/h9,15,17H,7-8H2,1-6H3
InChIKeyUQKOQISUXZXLJD-UHFFFAOYSA-N
XLogP2.95
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 62373438) is 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc(OC)c(OC)c2c1CCNC2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UQKOQISUXZXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)15-13-10(7-8-17-15)11(18-4)9-12(19-5)14(13)20-6/h9,15,17H,7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 279.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62373438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).