(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide

C26H35N3O4 — CID 162799014

IUPAC(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1
InChIInChI=1S/C26H35N3O4/c1-32-22-9-7-20(8-10-22)19-27-26(31)25-24(30)12-11-23(33-25)13-14-28-15-17-29(18-16-28)21-5-3-2-4-6-21/h2-10,23-25,30H,11-19H2,1H3,(H,27,31)/t23-,24-,25+/m0/s1
InChIKeyJYNGATSAQDQKKA-CCDWMCETSA-N
MW453.58 g/mol
LogP2.43
Rot. Bonds8

About (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide

(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide (PubChem CID 162799014) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide
PubChem CID162799014
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1
InChIInChI=1S/C26H35N3O4/c1-32-22-9-7-20(8-10-22)19-27-26(31)25-24(30)12-11-23(33-25)13-14-28-15-17-29(18-16-28)21-5-3-2-4-6-21/h2-10,23-25,30H,11-19H2,1H3,(H,27,31)/t23-,24-,25+/m0/s1
InChIKeyJYNGATSAQDQKKA-CCDWMCETSA-N
XLogP2.43
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-(2-morpholin-4-ylethyl)oxane-2-carboxamide
CID 38026336
(2S,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]oxane-2-carboxamide
CID 38026379
N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109018803
N-benzyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42858729
N-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109135029
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109025748
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266407
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
CID 162989898
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The IUPAC name of (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide (CID 162799014) is (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The canonical SMILES for (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
The InChIKey is JYNGATSAQDQKKA-CCDWMCETSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-32-22-9-7-20(8-10-22)19-27-26(31)25-24(30)12-11-23(33-25)13-14-28-15-17-29(18-16-28)21-5-3-2-4-6-21/h2-10,23-25,30H,11-19H2,1H3,(H,27,31)/t23-,24-,25+/m0/s1.
What are the key properties of (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide?
(2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-6-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-2-carboxamide is sourced from PubChem (CID 162799014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).