(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H21N3O4 — CID 164611467

IUPAC(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@H]2c1cccnc1
InChIInChI=1S/C21H21N3O4/c1-22-21(26)14-6-12(20(25)24-18-16-8-27-9-17(16)18)5-13-15(10-28-19(13)14)11-3-2-4-23-7-11/h2-7,15-18H,8-10H2,1H3,(H,22,26)(H,24,25)/t15-,16-,17+,18?/m0/s1
InChIKeyHLACTVZVPBDWMU-XNHLSEOASA-N
MW379.42 g/mol
LogP1.34
Rot. Bonds4

About (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 164611467) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID164611467
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@H]2c1cccnc1
InChIInChI=1S/C21H21N3O4/c1-22-21(26)14-6-12(20(25)24-18-16-8-27-9-17(16)18)5-13-15(10-28-19(13)14)11-3-2-4-23-7-11/h2-7,15-18H,8-10H2,1H3,(H,22,26)(H,24,25)/t15-,16-,17+,18?/m0/s1
InChIKeyHLACTVZVPBDWMU-XNHLSEOASA-N
XLogP1.34
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

Picotamide
CID 4814
Picotamide monohydrate
CID 6419975
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
US10329302, Example 246
CID 118414094
US10329302, Example 309
CID 118424424
3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide
CID 130587
(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 156022518
N1,N1-Dimethyl-4-[(phenylmethyl)oxy]-N3-3-pyridinyl-1,3-benzenedicarboxamide
CID 69936757
US10329302, Example 312
CID 118413945
US10329302, Example 264
CID 118414128
US10329302, Example 247
CID 118414391

Frequently Asked Questions

What is the IUPAC name of (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 164611467) is (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OC[C@H]2c1cccnc1.
What is the InChIKey of (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is HLACTVZVPBDWMU-XNHLSEOASA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-21(26)14-6-12(20(25)24-18-16-8-27-9-17(16)18)5-13-15(10-28-19(13)14)11-3-2-4-23-7-11/h2-7,15-18H,8-10H2,1H3,(H,22,26)(H,24,25)/t15-,16-,17+,18?/m0/s1.
What are the key properties of (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-pyridin-3-yl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 164611467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).