tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H36N2O5 — CID 11248636

IUPACtert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C28H36N2O5/c1-28(2,3)35-27(32)30-16-13-23-9-10-25(17-24(23)18-30)33-19-22-11-14-29(15-12-22)26(31)34-20-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18-20H2,1-3H3
InChIKeyXAFGINCIDZFROP-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11248636) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11248636
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Nametert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C28H36N2O5/c1-28(2,3)35-27(32)30-16-13-23-9-10-25(17-24(23)18-30)33-19-22-11-14-29(15-12-22)26(31)34-20-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18-20H2,1-3H3
InChIKeyXAFGINCIDZFROP-UHFFFAOYSA-N
XLogP5.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
CID 11192113
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11248636) is tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OCC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1.
What is the InChIKey of tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XAFGINCIDZFROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-28(2,3)35-27(32)30-16-13-23-9-10-25(17-24(23)18-30)33-19-22-11-14-29(15-12-22)26(31)34-20-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18-20H2,1-3H3.
What are the key properties of tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11248636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).