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

C24H39N3O4 — CID 153426376

IUPACtert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H39N3O4/c1-8-26(9-2)15-20(16(3)4)25-22(29)21-13-17-10-11-19(28)12-18(17)14-27(21)23(30)31-24(5,6)7/h10-12,16,20-21,28H,8-9,13-15H2,1-7H3,(H,25,29)/t20-,21-/m1/s1
InChIKeyUFPPMXSCHQFPKL-NHCUHLMSSA-N
MW433.59 g/mol
LogP3.54
Rot. Bonds7

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

tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153426376) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID153426376
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nametert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H39N3O4/c1-8-26(9-2)15-20(16(3)4)25-22(29)21-13-17-10-11-19(28)12-18(17)14-27(21)23(30)31-24(5,6)7/h10-12,16,20-21,28H,8-9,13-15H2,1-7H3,(H,25,29)/t20-,21-/m1/s1
InChIKeyUFPPMXSCHQFPKL-NHCUHLMSSA-N
XLogP3.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153426376) is tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCN(CC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UFPPMXSCHQFPKL-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-8-26(9-2)15-20(16(3)4)25-22(29)21-13-17-10-11-19(28)12-18(17)14-27(21)23(30)31-24(5,6)7/h10-12,16,20-21,28H,8-9,13-15H2,1-7H3,(H,25,29)/t20-,21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153426376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).