tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C39H41N3O5 — CID 156770456

IUPACtert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OCCN(Cc3ccccc3)Cc3ccccc3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H41N3O5/c1-39(2,3)47-38(45)41-22-21-30-17-12-20-34(35(30)33(41)27-42-36(43)31-18-10-11-19-32(31)37(42)44)46-24-23-40(25-28-13-6-4-7-14-28)26-29-15-8-5-9-16-29/h4-20,33H,21-27H2,1-3H3/t33-/m1/s1
InChIKeyLAACCDFKXXGBOG-MGBGTMOVSA-N
MW631.77 g/mol
LogP6.90
Rot. Bonds10

About tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156770456) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156770456
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Nametert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OCCN(Cc3ccccc3)Cc3ccccc3)c2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H41N3O5/c1-39(2,3)47-38(45)41-22-21-30-17-12-20-34(35(30)33(41)27-42-36(43)31-18-10-11-19-32(31)37(42)44)46-24-23-40(25-28-13-6-4-7-14-28)26-29-15-8-5-9-16-29/h4-20,33H,21-27H2,1-3H3/t33-/m1/s1
InChIKeyLAACCDFKXXGBOG-MGBGTMOVSA-N
XLogP6.90
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156770456) is tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(OCCN(Cc3ccccc3)Cc3ccccc3)c2[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LAACCDFKXXGBOG-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-39(2,3)47-38(45)41-22-21-30-17-12-20-34(35(30)33(41)27-42-36(43)31-18-10-11-19-32(31)37(42)44)46-24-23-40(25-28-13-6-4-7-14-28)26-29-15-8-5-9-16-29/h4-20,33H,21-27H2,1-3H3/t33-/m1/s1.
What are the key properties of tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-8-[2-(dibenzylamino)ethoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).