3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide

C30H31N3O4 — CID 134691283

IUPAC3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
SMILESCCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)N[C@@H]2CCc3ccccc3C2)c1
InChIInChI=1S/C30H31N3O4/c1-3-36-26-13-7-12-24-25-18-30(2,37-27(24)26)33(29(35)32-25)23-11-6-10-21(17-23)28(34)31-22-15-14-19-8-4-5-9-20(19)16-22/h4-13,17,22,25H,3,14-16,18H2,1-2H3,(H,31,34)(H,32,35)/t22-,25?,30-/m1/s1
InChIKeySUWICMHEJQWBNP-MZAYKIAMSA-N
MW497.60 g/mol
LogP5.14
Rot. Bonds5

About 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide

3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide (PubChem CID 134691283) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
PubChem CID134691283
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
SMILESCCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)N[C@@H]2CCc3ccccc3C2)c1
InChIInChI=1S/C30H31N3O4/c1-3-36-26-13-7-12-24-25-18-30(2,37-27(24)26)33(29(35)32-25)23-11-6-10-21(17-23)28(34)31-22-15-14-19-8-4-5-9-20(19)16-22/h4-13,17,22,25H,3,14-16,18H2,1-2H3,(H,31,34)(H,32,35)/t22-,25?,30-/m1/s1
InChIKeySUWICMHEJQWBNP-MZAYKIAMSA-N
XLogP5.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The IUPAC name of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide (CID 134691283) is 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide.
What is the SMILES notation for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The canonical SMILES for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide is CCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)N[C@@H]2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
The InChIKey is SUWICMHEJQWBNP-MZAYKIAMSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-36-26-13-7-12-24-25-18-30(2,37-27(24)26)33(29(35)32-25)23-11-6-10-21(17-23)28(34)31-22-15-14-19-8-4-5-9-20(19)16-22/h4-13,17,22,25H,3,14-16,18H2,1-2H3,(H,31,34)(H,32,35)/t22-,25?,30-/m1/s1.
What are the key properties of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide?
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide is sourced from PubChem (CID 134691283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).