9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H35NO5 — CID 171949323

IUPAC9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1
InChIInChI=1S/C33H35NO5/c1-37-25-14-21(15-26(19-25)38-2)16-32(35)22-17-23-8-7-9-24(18-22)34(23)33(36)39-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-15,19,22-24,31H,7-9,16-18,20H2,1-2H3
InChIKeyFUBLUGRDVZAULQ-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.40
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949323) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949323
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1
InChIInChI=1S/C33H35NO5/c1-37-25-14-21(15-26(19-25)38-2)16-32(35)22-17-23-8-7-9-24(18-22)34(23)33(36)39-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-15,19,22-24,31H,7-9,16-18,20H2,1-2H3
InChIKeyFUBLUGRDVZAULQ-UHFFFAOYSA-N
XLogP6.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977
9H-fluoren-9-ylmethyl 3-[2-(4-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946422
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497
9H-fluoren-9-ylmethyl 3-[2-(3-cyanophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946447
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 3-[2-(5-fluoro-2-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948149
9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947415
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941621

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949323) is 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FUBLUGRDVZAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-37-25-14-21(15-26(19-25)38-2)16-32(35)22-17-23-8-7-9-24(18-22)34(23)33(36)39-20-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-15,19,22-24,31H,7-9,16-18,20H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).