dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

C25H37NO6 — CID 58402671

IUPACdipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCc1cc2c(cc1C)[C@@H](C(C(=O)OC(C)C)C(=O)OC(C)C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H37NO6/c1-14(2)30-22(27)20(23(28)31-15(3)4)21-19-13-17(6)16(5)12-18(19)10-11-26(21)24(29)32-25(7,8)9/h12-15,20-21H,10-11H2,1-9H3/t21-/m0/s1
InChIKeyAOFAMOAUNRFMLE-NRFANRHFSA-N
MW447.57 g/mol
LogP4.66
Rot. Bonds5

About dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate

dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (PubChem CID 58402671) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
PubChem CID58402671
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namedipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
SMILESCc1cc2c(cc1C)[C@@H](C(C(=O)OC(C)C)C(=O)OC(C)C)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H37NO6/c1-14(2)30-22(27)20(23(28)31-15(3)4)21-19-13-17(6)16(5)12-18(19)10-11-26(21)24(29)32-25(7,8)9/h12-15,20-21H,10-11H2,1-9H3/t21-/m0/s1
InChIKeyAOFAMOAUNRFMLE-NRFANRHFSA-N
XLogP4.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 12000035
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate (CID 58402671) is dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is Cc1cc2c(cc1C)[C@@H](C(C(=O)OC(C)C)C(=O)OC(C)C)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
The InChIKey is AOFAMOAUNRFMLE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37NO6/c1-14(2)30-22(27)20(23(28)31-15(3)4)21-19-13-17(6)16(5)12-18(19)10-11-26(21)24(29)32-25(7,8)9/h12-15,20-21H,10-11H2,1-9H3/t21-/m0/s1.
What are the key properties of dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate?
dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate has a molecular weight of 447.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate is sourced from PubChem (CID 58402671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).