(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C19H23NO3 — CID 98085922

IUPAC(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCc3ccccc3C1)OC2=O
InChIInChI=1S/C19H23NO3/c1-17(2)18(3)9-10-19(17,23-16(18)22)15(21)20-11-8-13-6-4-5-7-14(13)12-20/h4-7H,8-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyBCOOHAJVMHYSQG-RTBURBONSA-N
MW313.40 g/mol
LogP2.69
Rot. Bonds1

About (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 98085922) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID98085922
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCc3ccccc3C1)OC2=O
InChIInChI=1S/C19H23NO3/c1-17(2)18(3)9-10-19(17,23-16(18)22)15(21)20-11-8-13-6-4-5-7-14(13)12-20/h4-7H,8-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyBCOOHAJVMHYSQG-RTBURBONSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 4730795
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
(1R,4R)-4,7,7-trimethyl-1-(thiomorpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 50936358
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CID 5161748
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
3,4-dihydro-1H-isoquinolin-2-yl-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 3262290
(4-amino-3-methyloxolan-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66250974
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 98085922) is (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCc3ccccc3C1)OC2=O.
What is the InChIKey of (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is BCOOHAJVMHYSQG-RTBURBONSA-N. The full InChI is InChI=1S/C19H23NO3/c1-17(2)18(3)9-10-19(17,23-16(18)22)15(21)20-11-8-13-6-4-5-7-14(13)12-20/h4-7H,8-12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 313.40 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98085922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).