(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

C23H28N2O5 — CID 138655443

IUPAC(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCNC(O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](C)[C@H]2c1cccc(OC)c1
InChIInChI=1S/C23H28N2O5/c1-12-20(13-5-4-6-16(7-13)29-3)17-8-14(22(27)25-19-10-15(19)11-26)9-18(21(17)30-12)23(28)24-2/h4-9,12,15,19-20,23-24,26,28H,10-11H2,1-3H3,(H,25,27)/t12-,15+,19-,20+,23?/m1/s1
InChIKeyMLAOVBCWUWQFMG-QJDWNFKNSA-N
MW412.49 g/mol
LogP1.93
Rot. Bonds7

About (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 138655443) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID138655443
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCNC(O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](C)[C@H]2c1cccc(OC)c1
InChIInChI=1S/C23H28N2O5/c1-12-20(13-5-4-6-16(7-13)29-3)17-8-14(22(27)25-19-10-15(19)11-26)9-18(21(17)30-12)23(28)24-2/h4-9,12,15,19-20,23-24,26,28H,10-11H2,1-3H3,(H,25,27)/t12-,15+,19-,20+,23?/m1/s1
InChIKeyMLAOVBCWUWQFMG-QJDWNFKNSA-N
XLogP1.93
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide with MolForge

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Related Compounds

(3S)-2-(hydroxymethyl)-3-(3-methoxyphenyl)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138654976
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2R,3S)-5-N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379763
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
1-[(2S,3S)-5-bromo-2-(hydroxymethyl)-3-(3-methoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 147617913
3-methoxy-N-(4-methylpyrrolidin-3-yl)benzamide
CID 113457504
N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
3-methoxy-N-(2-thiophen-2-ylcyclopropyl)benzamide
CID 110711234
1-[2-(3-methoxyphenyl)cyclopropyl]ethanol
CID 43828915

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 138655443) is (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is CNC(O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](C)[C@H]2c1cccc(OC)c1.
What is the InChIKey of (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is MLAOVBCWUWQFMG-QJDWNFKNSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-12-20(13-5-4-6-16(7-13)29-3)17-8-14(22(27)25-19-10-15(19)11-26)9-18(21(17)30-12)23(28)24-2/h4-9,12,15,19-20,23-24,26,28H,10-11H2,1-3H3,(H,25,27)/t12-,15+,19-,20+,23?/m1/s1.
What are the key properties of (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide?
(2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-[hydroxy(methylamino)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-3-(3-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 138655443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).