3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C27H35N3O6 — CID 71768225

IUPAC3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CN2[C@@H]3CCC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIInChI=1S/C27H35N3O6/c1-33-22-10-8-18(9-11-22)28-25(31)16-30-20-6-5-7-21(30)15-19(14-20)29-27(32)17-12-23(34-2)26(36-4)24(13-17)35-3/h8-13,19-21H,5-7,14-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,20-,21+
InChIKeyOHGNYEANIDSCBZ-SEJPIABJSA-N
MW497.59 g/mol
LogP3.47
Rot. Bonds9

About 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 71768225) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID71768225
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccc(NC(=O)CN2[C@@H]3CCC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIInChI=1S/C27H35N3O6/c1-33-22-10-8-18(9-11-22)28-25(31)16-30-20-6-5-7-21(30)15-19(14-20)29-27(32)17-12-23(34-2)26(36-4)24(13-17)35-3/h8-13,19-21H,5-7,14-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,20-,21+
InChIKeyOHGNYEANIDSCBZ-SEJPIABJSA-N
XLogP3.47
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 155574211
3,4,5-trimethoxy-N-[9-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 155574313
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
2-[(1S,5R)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 7390265
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032
N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide
CID 155574283
N-[9-[2-(3-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(2-methoxyphenyl)acetamide
CID 166501852
N-(9-butyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dimethoxybenzamide
CID 654699
N-cyclohexyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 28587702
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
(1R,5S)-3-acetamido-N-(4-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403546

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 71768225) is 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1ccc(NC(=O)CN2[C@@H]3CCC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is OHGNYEANIDSCBZ-SEJPIABJSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-33-22-10-8-18(9-11-22)28-25(31)16-30-20-6-5-7-21(30)15-19(14-20)29-27(32)17-12-23(34-2)26(36-4)24(13-17)35-3/h8-13,19-21H,5-7,14-16H2,1-4H3,(H,28,31)(H,29,32)/t19?,20-,21+.
What are the key properties of 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 497.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 71768225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).