[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate

C35H43NO10 — CID 166626927

IUPAC[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)C1CCN(Cc3cc(OC)c(OC)c(OC)c3)CC1)C2
InChIInChI=1S/C35H43NO10/c1-38-24-17-27(40-3)25-19-32(33(45-28(25)18-24)23-8-9-26(39-2)29(16-23)41-4)46-35(37)22-10-12-36(13-11-22)20-21-14-30(42-5)34(44-7)31(15-21)43-6/h8-9,14-18,22,32-33H,10-13,19-20H2,1-7H3/t32-,33+/m0/s1
InChIKeyPQKMVPBCLAWDCH-JHOUSYSJSA-N
MW637.73 g/mol
LogP5.25
Rot. Bonds12

About [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate

[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 166626927) has the molecular formula C35H43NO10 and a molecular weight of 637.73 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID166626927
Molecular FormulaC35H43NO10
Molecular Weight637.73 g/mol
Exact Mass637.29
IUPAC Name[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)C1CCN(Cc3cc(OC)c(OC)c(OC)c3)CC1)C2
InChIInChI=1S/C35H43NO10/c1-38-24-17-27(40-3)25-19-32(33(45-28(25)18-24)23-8-9-26(39-2)29(16-23)41-4)46-35(37)22-10-12-36(13-11-22)20-21-14-30(42-5)34(44-7)31(15-21)43-6/h8-9,14-18,22,32-33H,10-13,19-20H2,1-7H3/t32-,33+/m0/s1
InChIKeyPQKMVPBCLAWDCH-JHOUSYSJSA-N
XLogP5.25
TPSA103.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 122179373
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
CID 56846842
[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 24827283
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
CID 56846956
(2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 71492761
[2-[1-(3-acetyloxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-3,4,6-trimethoxy-5-oxobenzo[7]annulen-8-yl]-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trimethoxybenzoate
CID 163055685
[(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 166633984
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
[(2R,3R)-5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 139249204

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate (CID 166626927) is [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate is COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)C1CCN(Cc3cc(OC)c(OC)c(OC)c3)CC1)C2.
What is the InChIKey of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is PQKMVPBCLAWDCH-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43NO10/c1-38-24-17-27(40-3)25-19-32(33(45-28(25)18-24)23-8-9-26(39-2)29(16-23)41-4)46-35(37)22-10-12-36(13-11-22)20-21-14-30(42-5)34(44-7)31(15-21)43-6/h8-9,14-18,22,32-33H,10-13,19-20H2,1-7H3/t32-,33+/m0/s1.
What are the key properties of [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 637.73 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166626927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).