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

C31H43N3O5 — CID 22888352

IUPAC(2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H43N3O5/c1-21(2)33(22(3)4)18-16-32-29(36)28-27-14-13-26(38-20-24-11-9-8-10-12-24)19-25(27)15-17-34(28)30(37)39-31(6,7)23(5)35/h8-14,19,21-22,28H,15-18,20H2,1-7H3,(H,32,36)
InChIKeyKBSVDYYKOQPGNT-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.90
Rot. Bonds11

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

(2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22888352) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22888352
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C31H43N3O5/c1-21(2)33(22(3)4)18-16-32-29(36)28-27-14-13-26(38-20-24-11-9-8-10-12-24)19-25(27)15-17-34(28)30(37)39-31(6,7)23(5)35/h8-14,19,21-22,28H,15-18,20H2,1-7H3,(H,32,36)
InChIKeyKBSVDYYKOQPGNT-UHFFFAOYSA-N
XLogP4.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22888352) is (2-methyl-3-oxobutan-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 (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KBSVDYYKOQPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-21(2)33(22(3)4)18-16-32-29(36)28-27-14-13-26(38-20-24-11-9-8-10-12-24)19-25(27)15-17-34(28)30(37)39-31(6,7)23(5)35/h8-14,19,21-22,28H,15-18,20H2,1-7H3,(H,32,36).
What are the key properties of (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobutan-2-yl) 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22888352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).