(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

C31H34N2O8 — CID 98186492

IUPAC(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C31H34N2O8/c1-36-21-11-9-19(10-12-21)29-23(31(35)32-17-22-18-40-24-7-5-6-8-25(24)41-22)13-14-28(34)33(29)20-15-26(37-2)30(39-4)27(16-20)38-3/h5-12,15-16,22-23,29H,13-14,17-18H2,1-4H3,(H,32,35)/t22-,23+,29-/m1/s1
InChIKeySUVQCMZTIUUWAZ-RLPNJSHFSA-N
MW562.62 g/mol
LogP4.16
Rot. Bonds9

About (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 98186492) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
PubChem CID98186492
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C31H34N2O8/c1-36-21-11-9-19(10-12-21)29-23(31(35)32-17-22-18-40-24-7-5-6-8-25(24)41-22)13-14-28(34)33(29)20-15-26(37-2)30(39-4)27(16-20)38-3/h5-12,15-16,22-23,29H,13-14,17-18H2,1-4H3,(H,32,35)/t22-,23+,29-/m1/s1
InChIKeySUVQCMZTIUUWAZ-RLPNJSHFSA-N
XLogP4.16
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186464
(2S,3R)-2-(4-methoxyphenyl)-N-(3-methylbutyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 92653117
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46506178
(3S,4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850551
(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 98186477
1,2-bis(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 55345936
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 22421992
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 22423060
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124877556
(2R,3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 124773185
N-cyclohexyl-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 15993815
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124849117

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide (CID 98186492) is (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is SUVQCMZTIUUWAZ-RLPNJSHFSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-36-21-11-9-19(10-12-21)29-23(31(35)32-17-22-18-40-24-7-5-6-8-25(24)41-22)13-14-28(34)33(29)20-15-26(37-2)30(39-4)27(16-20)38-3/h5-12,15-16,22-23,29H,13-14,17-18H2,1-4H3,(H,32,35)/t22-,23+,29-/m1/s1.
What are the key properties of (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98186492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).