4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid

C39H48N2O6 — CID 110147271

IUPAC4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1(C)Oc2cc(OCCCC3(C(=O)O)CCN(C(=O)NCc4ccccc4)CC3)ccc2[C@@H]2O[C@H](CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C39H48N2O6/c1-38(2)33-19-17-30(15-14-28-10-5-3-6-11-28)46-35(33)32-18-16-31(26-34(32)47-38)45-25-9-20-39(36(42)43)21-23-41(24-22-39)37(44)40-27-29-12-7-4-8-13-29/h3-8,10-13,16,18,26,30,33,35H,9,14-15,17,19-25,27H2,1-2H3,(H,40,44)(H,42,43)/t30-,33-,35+/m1/s1
InChIKeyRWPQIJNIPMIULS-QFSXAOEJSA-N
MW640.82 g/mol
LogP7.56
Rot. Bonds11

About 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid

4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 110147271) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID110147271
Molecular FormulaC39H48N2O6
Molecular Weight640.82 g/mol
Exact Mass640.35
IUPAC Name4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1(C)Oc2cc(OCCCC3(C(=O)O)CCN(C(=O)NCc4ccccc4)CC3)ccc2[C@@H]2O[C@H](CCc3ccccc3)CC[C@H]21
InChIInChI=1S/C39H48N2O6/c1-38(2)33-19-17-30(15-14-28-10-5-3-6-11-28)46-35(33)32-18-16-31(26-34(32)47-38)45-25-9-20-39(36(42)43)21-23-41(24-22-39)37(44)40-27-29-12-7-4-8-13-29/h3-8,10-13,16,18,26,30,33,35H,9,14-15,17,19-25,27H2,1-2H3,(H,40,44)(H,42,43)/t30-,33-,35+/m1/s1
InChIKeyRWPQIJNIPMIULS-QFSXAOEJSA-N
XLogP7.56
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol
CID 110146077
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide
CID 87004150
2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
CID 110155453
N-benzyl-4-(2-pyridin-4-yloxyethyl)piperidine-1-carboxamide
CID 53150970
N-benzyl-4-[2-(methylamino)ethyl]piperidine-1-carboxamide
CID 107654135
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
1-[(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carbonyl]-N-[2-(dimethylamino)ethyl]-4-(3-methylbutyl)piperidine-4-carboxamide
CID 110147277
2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide
CID 110166269
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid (CID 110147271) is 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid is CC1(C)Oc2cc(OCCCC3(C(=O)O)CCN(C(=O)NCc4ccccc4)CC3)ccc2[C@@H]2O[C@H](CCc3ccccc3)CC[C@H]21.
What is the InChIKey of 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is RWPQIJNIPMIULS-QFSXAOEJSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-38(2)33-19-17-30(15-14-28-10-5-3-6-11-28)46-35(33)32-18-16-31(26-34(32)47-38)45-25-9-20-39(36(42)43)21-23-41(24-22-39)37(44)40-27-29-12-7-4-8-13-29/h3-8,10-13,16,18,26,30,33,35H,9,14-15,17,19-25,27H2,1-2H3,(H,40,44)(H,42,43)/t30-,33-,35+/m1/s1.
What are the key properties of 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid?
4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 640.82 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S,4aR,10bR)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]oxy]propyl]-1-(benzylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 110147271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).