methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate

C27H41N3O5 — CID 18981900

IUPACmethyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate
SMILESCOC(=O)CCCCCCCN1C2CCCC1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2
InChIInChI=1S/C27H41N3O5/c1-19(31)28-20-13-14-24(25(18-20)34-2)27(33)29-21-16-22-10-9-11-23(17-21)30(22)15-8-6-4-5-7-12-26(32)35-3/h13-14,18,21-23H,4-12,15-17H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyPXERGONCWMEUQW-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.28
Rot. Bonds12

About methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate

methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate (PubChem CID 18981900) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate
PubChem CID18981900
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Namemethyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate
SMILESCOC(=O)CCCCCCCN1C2CCCC1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2
InChIInChI=1S/C27H41N3O5/c1-19(31)28-20-13-14-24(25(18-20)34-2)27(33)29-21-16-22-10-9-11-23(17-21)30(22)15-8-6-4-5-7-12-26(32)35-3/h13-14,18,21-23H,4-12,15-17H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyPXERGONCWMEUQW-UHFFFAOYSA-N
XLogP4.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate with MolForge

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Related Compounds

ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 10787355
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
N-(9-butyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dimethoxybenzamide
CID 654699
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
3,4,5-trimethoxy-N-[(1S,5R)-9-[2-(4-methoxyanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 71768225
N-[9-[(2,4-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methoxybenzamide
CID 155574259
4-methoxy-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461459
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate?
The IUPAC name of methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate (CID 18981900) is methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate.
What is the SMILES notation for methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate?
The canonical SMILES for methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate is COC(=O)CCCCCCCN1C2CCCC1CC(NC(=O)c1ccc(NC(C)=O)cc1OC)C2.
What is the InChIKey of methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate?
The InChIKey is PXERGONCWMEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-19(31)28-20-13-14-24(25(18-20)34-2)27(33)29-21-16-22-10-9-11-23(17-21)30(22)15-8-6-4-5-7-12-26(32)35-3/h13-14,18,21-23H,4-12,15-17H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate?
methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate has a molecular weight of 487.64 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate is sourced from PubChem (CID 18981900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).