(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid

C29H40N2O7 — CID 44667652

IUPAC(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid
SMILESCC1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC4CCN(Cc5ccccc5)CC4)[C@H]3C3OC132.O=C(O)C(=O)O
InChIInChI=1S/C27H38N2O3.C2H2O4/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3;(H,3,4)(H,5,6)/t18?,21?,22-,23-,24?,26-,27?;/m1./s1
InChIKeyGZDWZWFYGKFUCK-JEYATCHNSA-N
MW528.65 g/mol
LogP2.92
Rot. Bonds5

About (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid

(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid (PubChem CID 44667652) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid.

Molecular Properties

Compound Name(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid
PubChem CID44667652
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid
SMILESCC1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC4CCN(Cc5ccccc5)CC4)[C@H]3C3OC132.O=C(O)C(=O)O
InChIInChI=1S/C27H38N2O3.C2H2O4/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3;(H,3,4)(H,5,6)/t18?,21?,22-,23-,24?,26-,27?;/m1./s1
InChIKeyGZDWZWFYGKFUCK-JEYATCHNSA-N
XLogP2.92
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid?
The IUPAC name of (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid (CID 44667652) is (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid.
What is the SMILES notation for (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid?
The canonical SMILES for (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid is CC1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC4CCN(Cc5ccccc5)CC4)[C@H]3C3OC132.O=C(O)C(=O)O.
What is the InChIKey of (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid?
The InChIKey is GZDWZWFYGKFUCK-JEYATCHNSA-N. The full InChI is InChI=1S/C27H38N2O3.C2H2O4/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3;(H,3,4)(H,5,6)/t18?,21?,22-,23-,24?,26-,27?;/m1./s1.
What are the key properties of (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid?
(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid has a molecular weight of 528.65 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid is sourced from PubChem (CID 44667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).