(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2O — CID 688344

IUPAC(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDMJXRYSGXCLCFP-LBPRGKRZSA-N
MW232.33 g/mol
LogP1.62
Rot. Bonds1

About (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 688344) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID688344
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDMJXRYSGXCLCFP-LBPRGKRZSA-N
XLogP1.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 688344) is (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DMJXRYSGXCLCFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 688344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).