4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide

C26H31N3O7 — CID 171355626

IUPAC4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)CNC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O7/c1-25(14-27-21(30)16-5-9-18(32-3)10-6-16)23-29-20(13-34-23)35-26(2,24(29)36-25)15-28-22(31)17-7-11-19(33-4)12-8-17/h5-12,20,23-24H,13-15H2,1-4H3,(H,27,30)(H,28,31)/t20-,23-,24-,25+,26+/m0/s1
InChIKeyHAIJHRCJDSSKFS-OZJWZVNMSA-N
MW497.55 g/mol
LogP1.75
Rot. Bonds8

About 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide

4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide (PubChem CID 171355626) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide
PubChem CID171355626
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)CNC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H31N3O7/c1-25(14-27-21(30)16-5-9-18(32-3)10-6-16)23-29-20(13-34-23)35-26(2,24(29)36-25)15-28-22(31)17-7-11-19(33-4)12-8-17/h5-12,20,23-24H,13-15H2,1-4H3,(H,27,30)(H,28,31)/t20-,23-,24-,25+,26+/m0/s1
InChIKeyHAIJHRCJDSSKFS-OZJWZVNMSA-N
XLogP1.75
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide (CID 171355626) is 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide is COc1ccc(C(=O)NC[C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)CNC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide?
The InChIKey is HAIJHRCJDSSKFS-OZJWZVNMSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-25(14-27-21(30)16-5-9-18(32-3)10-6-16)23-29-20(13-34-23)35-26(2,24(29)36-25)15-28-22(31)17-7-11-19(33-4)12-8-17/h5-12,20,23-24H,13-15H2,1-4H3,(H,27,30)(H,28,31)/t20-,23-,24-,25+,26+/m0/s1.
What are the key properties of 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide?
4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide has a molecular weight of 497.55 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[(1S,3R,4S,7S,9R)-9-[[(4-methoxybenzoyl)amino]methyl]-3,9-dimethyl-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decan-3-yl]methyl]benzamide is sourced from PubChem (CID 171355626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).