[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

C30H34N2O5 — CID 57158624

IUPAC[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@H](NCc3ccc4c(c3)OCCO4)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O5/c1-34-26-16-23(17-27(19-26)35-2)30(33)32-11-10-24(18-25(32)14-21-6-4-3-5-7-21)31-20-22-8-9-28-29(15-22)37-13-12-36-28/h3-9,15-17,19,24-25,31H,10-14,18,20H2,1-2H3/t24-,25+/m0/s1
InChIKeyVOVHTUDFAWJPKO-LOSJGSFVSA-N
MW502.61 g/mol
LogP4.48
Rot. Bonds8

About [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 57158624) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID57158624
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@H](NCc3ccc4c(c3)OCCO4)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O5/c1-34-26-16-23(17-27(19-26)35-2)30(33)32-11-10-24(18-25(32)14-21-6-4-3-5-7-21)31-20-22-8-9-28-29(15-22)37-13-12-36-28/h3-9,15-17,19,24-25,31H,10-14,18,20H2,1-2H3/t24-,25+/m0/s1
InChIKeyVOVHTUDFAWJPKO-LOSJGSFVSA-N
XLogP4.48
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 57158624) is [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CC[C@H](NCc3ccc4c(c3)OCCO4)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is VOVHTUDFAWJPKO-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-34-26-16-23(17-27(19-26)35-2)30(33)32-11-10-24(18-25(32)14-21-6-4-3-5-7-21)31-20-22-8-9-28-29(15-22)37-13-12-36-28/h3-9,15-17,19,24-25,31H,10-14,18,20H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 502.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 57158624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).