3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C27H33N3O6 — CID 19067148

IUPAC3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C27H33N3O6/c31-25(28-23-7-6-21-8-12-29(13-11-26(32)33)17-22(21)16-23)19-35-24-9-14-30(15-10-24)27(34)36-18-20-4-2-1-3-5-20/h1-7,16,24H,8-15,17-19H2,(H,28,31)(H,32,33)
InChIKeyQRVNCQKAVVJNAS-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.28
Rot. Bonds9

About 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 19067148) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID19067148
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C27H33N3O6/c31-25(28-23-7-6-21-8-12-29(13-11-26(32)33)17-22(21)16-23)19-35-24-9-14-30(15-10-24)27(34)36-18-20-4-2-1-3-5-20/h1-7,16,24H,8-15,17-19H2,(H,28,31)(H,32,33)
InChIKeyQRVNCQKAVVJNAS-UHFFFAOYSA-N
XLogP3.28
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

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Related Compounds

benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 19067164
3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
CID 22441989
3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067140
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 22611929

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 19067148) is 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is O=C(O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1.
What is the InChIKey of 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is QRVNCQKAVVJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c31-25(28-23-7-6-21-8-12-29(13-11-26(32)33)17-22(21)16-23)19-35-24-9-14-30(15-10-24)27(34)36-18-20-4-2-1-3-5-20/h1-7,16,24H,8-15,17-19H2,(H,28,31)(H,32,33).
What are the key properties of 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 19067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).