tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H43N3O5 — CID 22888474

IUPACtert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C30H43N3O5/c1-20(2)32(21(3)4)17-15-31-28(34)27-26-13-12-25(37-24-11-9-10-23(19-24)36-8)18-22(26)14-16-33(27)29(35)38-30(5,6)7/h9-13,18-21,27H,14-17H2,1-8H3,(H,31,34)
InChIKeyINYBXIQUYWHWTN-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.56
Rot. Bonds9

About tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22888474) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22888474
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C30H43N3O5/c1-20(2)32(21(3)4)17-15-31-28(34)27-26-13-12-25(37-24-11-9-10-23(19-24)36-8)18-22(26)14-16-33(27)29(35)38-30(5,6)7/h9-13,18-21,27H,14-17H2,1-8H3,(H,31,34)
InChIKeyINYBXIQUYWHWTN-UHFFFAOYSA-N
XLogP5.56
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22888474) is tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is INYBXIQUYWHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-20(2)32(21(3)4)17-15-31-28(34)27-26-13-12-25(37-24-11-9-10-23(19-24)36-8)18-22(26)14-16-33(27)29(35)38-30(5,6)7/h9-13,18-21,27H,14-17H2,1-8H3,(H,31,34).
What are the key properties of tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 525.69 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-methoxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22888474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).