(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H32N2O3 — CID 71195749

IUPAC(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(=O)C1CC(OC(=O)N2Cc3ccccc3C(C)C2)CN1C(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-6-20(25)19-11-17(14-24(19)22(3,4)5)27-21(26)23-12-15(2)18-10-8-7-9-16(18)13-23/h7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyGXMRHUXTFHLVJO-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.96
Rot. Bonds3

About (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71195749) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71195749
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC(=O)C1CC(OC(=O)N2Cc3ccccc3C(C)C2)CN1C(C)(C)C
InChIInChI=1S/C22H32N2O3/c1-6-20(25)19-11-17(14-24(19)22(3,4)5)27-21(26)23-12-15(2)18-10-8-7-9-16(18)13-23/h7-10,15,17,19H,6,11-14H2,1-5H3
InChIKeyGXMRHUXTFHLVJO-UHFFFAOYSA-N
XLogP3.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
4-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110750023
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341260
(5-bromofuran-2-yl)-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110750145
(1S,4R,6S,7E,14S,18R)-18-[(4R)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68859314
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110457312
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91341732

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71195749) is (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC(=O)C1CC(OC(=O)N2Cc3ccccc3C(C)C2)CN1C(C)(C)C.
What is the InChIKey of (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GXMRHUXTFHLVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-6-20(25)19-11-17(14-24(19)22(3,4)5)27-21(26)23-12-15(2)18-10-8-7-9-16(18)13-23/h7-10,15,17,19H,6,11-14H2,1-5H3.
What are the key properties of (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-propanoylpyrrolidin-3-yl) 4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71195749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).