(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H43N3O6 — CID 11353414

IUPAC(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H43N3O6/c1-21(2)33(22(3)4)18-16-32-28(35)27-26-14-13-25(39-20-23-11-9-8-10-12-23)19-24(26)15-17-34(27)30(37)40-31(5,6)29(36)38-7/h8-14,19,21-22,27H,15-18,20H2,1-7H3,(H,32,35)
InChIKeyGMQWTMNVHFNNDE-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.49
Rot. Bonds11

About (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11353414) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11353414
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Name(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H43N3O6/c1-21(2)33(22(3)4)18-16-32-28(35)27-26-14-13-25(39-20-23-11-9-8-10-12-23)19-24(26)15-17-34(27)30(37)40-31(5,6)29(36)38-7/h8-14,19,21-22,27H,15-18,20H2,1-7H3,(H,32,35)
InChIKeyGMQWTMNVHFNNDE-UHFFFAOYSA-N
XLogP4.49
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11353414) is (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GMQWTMNVHFNNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-21(2)33(22(3)4)18-16-32-28(35)27-26-14-13-25(39-20-23-11-9-8-10-12-23)19-24(26)15-17-34(27)30(37)40-31(5,6)29(36)38-7/h8-14,19,21-22,27H,15-18,20H2,1-7H3,(H,32,35).
What are the key properties of (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-methyl-1-oxopropan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11353414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).