3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid

C29H37N3O6 — CID 22441989

IUPAC3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCC1(C)Cc2ccccc2C(NC(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)N1CCC(=O)O
InChIInChI=1S/C29H37N3O6/c1-29(2)18-22-10-6-7-11-24(22)27(32(29)17-14-26(34)35)30-25(33)20-37-23-12-15-31(16-13-23)28(36)38-19-21-8-4-3-5-9-21/h3-11,23,27H,12-20H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyFMEBXMFYIIYSOR-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.73
Rot. Bonds9

About 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid

3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 22441989) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID22441989
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Name3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCC1(C)Cc2ccccc2C(NC(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)N1CCC(=O)O
InChIInChI=1S/C29H37N3O6/c1-29(2)18-22-10-6-7-11-24(22)27(32(29)17-14-26(34)35)30-25(33)20-37-23-12-15-31(16-13-23)28(36)38-19-21-8-4-3-5-9-21/h3-11,23,27H,12-20H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyFMEBXMFYIIYSOR-UHFFFAOYSA-N
XLogP3.73
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067148
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 19067164
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 67639005
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 54569348
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid (CID 22441989) is 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid is CC1(C)Cc2ccccc2C(NC(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)N1CCC(=O)O.
What is the InChIKey of 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is FMEBXMFYIIYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-29(2)18-22-10-6-7-11-24(22)27(32(29)17-14-26(34)35)30-25(33)20-37-23-12-15-31(16-13-23)28(36)38-19-21-8-4-3-5-9-21/h3-11,23,27H,12-20H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid?
3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 523.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 22441989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).