tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H37N3O5 — CID 153426394

IUPACtert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H](CN1CCCCC1=O)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-16(2)20(15-27-11-7-6-8-22(27)30)26-23(31)21-13-17-9-10-19(29)12-18(17)14-28(21)24(32)33-25(3,4)5/h9-10,12,16,20-21,29H,6-8,11,13-15H2,1-5H3,(H,26,31)/t20-,21-/m1/s1
InChIKeyVYFTWWJZMUPBHC-NHCUHLMSSA-N
MW459.59 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153426394) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID153426394
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H](CN1CCCCC1=O)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-16(2)20(15-27-11-7-6-8-22(27)30)26-23(31)21-13-17-9-10-19(29)12-18(17)14-28(21)24(32)33-25(3,4)5/h9-10,12,16,20-21,29H,6-8,11,13-15H2,1-5H3,(H,26,31)/t20-,21-/m1/s1
InChIKeyVYFTWWJZMUPBHC-NHCUHLMSSA-N
XLogP3.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426386
tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426376
tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426338
tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426380
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 158490395
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
CID 11165472
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153426394) is tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@@H](CN1CCCCC1=O)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VYFTWWJZMUPBHC-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-16(2)20(15-27-11-7-6-8-22(27)30)26-23(31)21-13-17-9-10-19(29)12-18(17)14-28(21)24(32)33-25(3,4)5/h9-10,12,16,20-21,29H,6-8,11,13-15H2,1-5H3,(H,26,31)/t20-,21-/m1/s1.
What are the key properties of tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-7-hydroxy-3-[[(2S)-3-methyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153426394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).