(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H20N2O — CID 70166082

IUPAC(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-9-11-7-5-4-6-10(11)8-12(16)13(15)17/h4-7,12H,8-9H2,1-3H3,(H2,15,17)/t12-/m0/s1
InChIKeyPUNJTWBQRRRFJI-LBPRGKRZSA-N
MW232.33 g/mol
LogP1.70
Rot. Bonds1

About (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70166082) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70166082
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-9-11-7-5-4-6-10(11)8-12(16)13(15)17/h4-7,12H,8-9H2,1-3H3,(H2,15,17)/t12-/m0/s1
InChIKeyPUNJTWBQRRRFJI-LBPRGKRZSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70166082) is (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(C)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PUNJTWBQRRRFJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)16-9-11-7-5-4-6-10(11)8-12(16)13(15)17/h4-7,12H,8-9H2,1-3H3,(H2,15,17)/t12-/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).