3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid

C28H35N3O6 — CID 67639005

IUPAC3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCC1Cc2ccccc2C(NC(=O)COC2CCNCC2)(C(=O)OCc2ccccc2)N1CCC(=O)O
InChIInChI=1S/C28H35N3O6/c1-20-17-22-9-5-6-10-24(22)28(31(20)16-13-26(33)34,27(35)37-18-21-7-3-2-4-8-21)30-25(32)19-36-23-11-14-29-15-12-23/h2-10,20,23,29H,11-19H2,1H3,(H,30,32)(H,33,34)
InChIKeySFXXITOGOANZLQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP2.19
Rot. Bonds10

About 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid

3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 67639005) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID67639005
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILESCC1Cc2ccccc2C(NC(=O)COC2CCNCC2)(C(=O)OCc2ccccc2)N1CCC(=O)O
InChIInChI=1S/C28H35N3O6/c1-20-17-22-9-5-6-10-24(22)28(31(20)16-13-26(33)34,27(35)37-18-21-7-3-2-4-8-21)30-25(32)19-36-23-11-14-29-15-12-23/h2-10,20,23,29H,11-19H2,1H3,(H,30,32)(H,33,34)
InChIKeySFXXITOGOANZLQ-UHFFFAOYSA-N
XLogP2.19
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid with MolForge

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Related Compounds

benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate
CID 67639722
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
N-(2-phenylethyl)-2-piperidin-4-yloxyacetamide
CID 63877044
3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067148
2-piperidin-4-yloxy-N-(2-propan-2-ylphenyl)acetamide
CID 63877390
N-(2,6-dibromophenyl)-2-piperidin-4-yloxyacetamide
CID 107599717
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl 2-(2-piperidin-4-yloxyphenyl)acetate
CID 71586471
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
benzyl piperidine-4-carboxylate;ethanol
CID 158740080

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid (CID 67639005) is 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid is CC1Cc2ccccc2C(NC(=O)COC2CCNCC2)(C(=O)OCc2ccccc2)N1CCC(=O)O.
What is the InChIKey of 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is SFXXITOGOANZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-20-17-22-9-5-6-10-24(22)28(31(20)16-13-26(33)34,27(35)37-18-21-7-3-2-4-8-21)30-25(32)19-36-23-11-14-29-15-12-23/h2-10,20,23,29H,11-19H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid?
3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 509.60 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 67639005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).