[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate

C36H42N2O9 — CID 162648880

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate
SMILESC=CC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C36H42N2O9/c1-7-33(39)37-26-12-10-11-24(20-26)28(16-14-23-15-17-29(42-2)30(19-23)43-3)47-36(41)27-13-8-9-18-38(27)35(40)25-21-31(44-4)34(46-6)32(22-25)45-5/h7,10-12,15,17,19-22,27-28H,1,8-9,13-14,16,18H2,2-6H3,(H,37,39)/t27-,28+/m0/s1
InChIKeyDGWPDVBZAYPJAL-WUFINQPMSA-N
MW646.74 g/mol
LogP5.77
Rot. Bonds14

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate (PubChem CID 162648880) has the molecular formula C36H42N2O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate
PubChem CID162648880
Molecular FormulaC36H42N2O9
Molecular Weight646.74 g/mol
Exact Mass646.29
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate
SMILESC=CC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C36H42N2O9/c1-7-33(39)37-26-12-10-11-24(20-26)28(16-14-23-15-17-29(42-2)30(19-23)43-3)47-36(41)27-13-8-9-18-38(27)35(40)25-21-31(44-4)34(46-6)32(22-25)45-5/h7,10-12,15,17,19-22,27-28H,1,8-9,13-14,16,18H2,2-6H3,(H,37,39)/t27-,28+/m0/s1
InChIKeyDGWPDVBZAYPJAL-WUFINQPMSA-N
XLogP5.77
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanecarboxylic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075895
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
(4-(2-Methoxyphenyl)-1-piperazinyl)(3,4,5-trimethoxyphenyl)methanone
CID 28757
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9938653
Decanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075897
3,4,5-trimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 2803242
N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,4,5-trimethoxybenzamide
CID 2927222
3,4,5-triethoxy-N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 5300097
phenyl{[(2Z)-3-(3,4,5-trimethoxyphenyl)-2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}prop-2-enoyl]amino}acetic acid
CID 5348700
1-(4-Phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 53383761
3,4,5-Trimethoxy-N-(9-phenylcarbamoylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-benzamide
CID 653186
2-Benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11114030

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate (CID 162648880) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate is C=CC(=O)Nc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate?
The InChIKey is DGWPDVBZAYPJAL-WUFINQPMSA-N. The full InChI is InChI=1S/C36H42N2O9/c1-7-33(39)37-26-12-10-11-24(20-26)28(16-14-23-15-17-29(42-2)30(19-23)43-3)47-36(41)27-13-8-9-18-38(27)35(40)25-21-31(44-4)34(46-6)32(22-25)45-5/h7,10-12,15,17,19-22,27-28H,1,8-9,13-14,16,18H2,2-6H3,(H,37,39)/t27-,28+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(prop-2-enoylamino)phenyl]propyl] (2S)-1-(3,4,5-trimethoxybenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 162648880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).