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

C26H43N3O4 — CID 153426338

IUPACtert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCN(CCC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-8-12-28(13-9-2)17-22(18(3)4)27-24(31)23-15-19-10-11-21(30)14-20(19)16-29(23)25(32)33-26(5,6)7/h10-11,14,18,22-23,30H,8-9,12-13,15-17H2,1-7H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyBCHSJXQCJONGPI-DHIUTWEWSA-N
MW461.65 g/mol
LogP4.32
Rot. Bonds9

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

tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153426338) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID153426338
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCN(CCC)C[C@@H](NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-8-12-28(13-9-2)17-22(18(3)4)27-24(31)23-15-19-10-11-21(30)14-20(19)16-29(23)25(32)33-26(5,6)7/h10-11,14,18,22-23,30H,8-9,12-13,15-17H2,1-7H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyBCHSJXQCJONGPI-DHIUTWEWSA-N
XLogP4.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.32
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-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153426338) is tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-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-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCN(CCC)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-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BCHSJXQCJONGPI-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-8-12-28(13-9-2)17-22(18(3)4)27-24(31)23-15-19-10-11-21(30)14-20(19)16-29(23)25(32)33-26(5,6)7/h10-11,14,18,22-23,30H,8-9,12-13,15-17H2,1-7H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 461.65 g/mol, XLogP of 4.32, 9 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-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153426338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).