N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide

C24H28N2O7 — CID 54642549

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1
InChIInChI=1S/C24H28N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-6,9-10,18-19,22,27H,7-8,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22-/m1/s1
InChIKeyGRNCCYPJVRCDFQ-XQBPLPMBSA-N
MW456.50 g/mol
LogP1.77
Rot. Bonds8

About N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54642549) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54642549
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1
InChIInChI=1S/C24H28N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-6,9-10,18-19,22,27H,7-8,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22-/m1/s1
InChIKeyGRNCCYPJVRCDFQ-XQBPLPMBSA-N
XLogP1.77
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639022
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54642300
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641819
N-[(4-chlorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641815
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54644273
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643376
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639934
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641899
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide (CID 54642549) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(CNC(=O)C[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)cc1.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GRNCCYPJVRCDFQ-XQBPLPMBSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-6,9-10,18-19,22,27H,7-8,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54642549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).