methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate

C25H28N2O5 — CID 175481359

IUPACmethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
SMILESCOC(=O)c1c(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2cnccc12
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-19(14-17-8-6-5-7-9-17)16-31-21-11-10-18-15-26-13-12-20(18)22(21)23(28)30-4/h5-13,15,19H,14,16H2,1-4H3,(H,27,29)
InChIKeyZUMNGCBQHCHEKP-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.54
Rot. Bonds7

About methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate

methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate (PubChem CID 175481359) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
PubChem CID175481359
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate
SMILESCOC(=O)c1c(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2cnccc12
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-19(14-17-8-6-5-7-9-17)16-31-21-11-10-18-15-26-13-12-20(18)22(21)23(28)30-4/h5-13,15,19H,14,16H2,1-4H3,(H,27,29)
InChIKeyZUMNGCBQHCHEKP-UHFFFAOYSA-N
XLogP4.54
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-4-carboxylate
CID 126642031
tert-butyl N-[(2R)-1-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propan-2-yl]carbamate
CID 151101913
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(phenylmethoxycarbonylamino)pyridine-2-carboxylate
CID 170553350
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
CID 175481419
8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
CID 174173089
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
tert-butyl N-[(2R)-3-phenyl-2-[(2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbonyl)amino]propyl]carbamate
CID 68707420
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate?
The IUPAC name of methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate (CID 175481359) is methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate?
The canonical SMILES for methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate is COC(=O)c1c(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc2cnccc12.
What is the InChIKey of methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate?
The InChIKey is ZUMNGCBQHCHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)32-24(29)27-19(14-17-8-6-5-7-9-17)16-31-21-11-10-18-15-26-13-12-20(18)22(21)23(28)30-4/h5-13,15,19H,14,16H2,1-4H3,(H,27,29).
What are the key properties of methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate?
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]isoquinoline-5-carboxylate is sourced from PubChem (CID 175481359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).