tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H32N2O5 — CID 70814946

IUPACtert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(30)28-16-19-9-7-6-8-17(19)12-21(28)24(29)27-11-10-18-13-22(31-4)23(32-5)14-20(18)15-27/h6-9,13-14,21H,10-12,15-16H2,1-5H3/t21-/m0/s1
InChIKeyWHYQAFMDQPPSTR-NRFANRHFSA-N
MW452.55 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70814946) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70814946
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(30)28-16-19-9-7-6-8-17(19)12-21(28)24(29)27-11-10-18-13-22(31-4)23(32-5)14-20(18)15-27/h6-9,13-14,21H,10-12,15-16H2,1-5H3/t21-/m0/s1
InChIKeyWHYQAFMDQPPSTR-NRFANRHFSA-N
XLogP3.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70814946) is tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WHYQAFMDQPPSTR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-26(2,3)33-25(30)28-16-19-9-7-6-8-17(19)12-21(28)24(29)27-11-10-18-13-22(31-4)23(32-5)14-20(18)15-27/h6-9,13-14,21H,10-12,15-16H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70814946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).