1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline

C18H30N2 — CID 67714782

IUPAC1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline
SMILESCC1=C2CC(C)(C)CCC2CC(CN2CCCCC2)=N1
InChIInChI=1S/C18H30N2/c1-14-17-12-18(2,3)8-7-15(17)11-16(19-14)13-20-9-5-4-6-10-20/h15H,4-13H2,1-3H3
InChIKeyDDEJQBBLQBTWME-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.42
Rot. Bonds2

About 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline

1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline (PubChem CID 67714782) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline.

Molecular Properties

Compound Name1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline
PubChem CID67714782
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline
SMILESCC1=C2CC(C)(C)CCC2CC(CN2CCCCC2)=N1
InChIInChI=1S/C18H30N2/c1-14-17-12-18(2,3)8-7-15(17)11-16(19-14)13-20-9-5-4-6-10-20/h15H,4-13H2,1-3H3
InChIKeyDDEJQBBLQBTWME-UHFFFAOYSA-N
XLogP4.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline?
The IUPAC name of 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline (CID 67714782) is 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline.
What is the SMILES notation for 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline?
The canonical SMILES for 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline is CC1=C2CC(C)(C)CCC2CC(CN2CCCCC2)=N1.
What is the InChIKey of 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline?
The InChIKey is DDEJQBBLQBTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-14-17-12-18(2,3)8-7-15(17)11-16(19-14)13-20-9-5-4-6-10-20/h15H,4-13H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline?
1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline has a molecular weight of 274.45 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-(piperidin-1-ylmethyl)-4a,5,6,8-tetrahydro-4H-isoquinoline is sourced from PubChem (CID 67714782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).