5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one

C42H52N2O2 — CID 515692

IUPAC5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one
SMILESO=C(CCCCN1CC2CCC(CC2)C1)c1ccc2c(c1)-c1ccc(C(=O)CCCCN3CC4CCC(CC4)C3)c3cccc-2c13
InChIInChI=1S/C42H52N2O2/c45-40(8-1-3-22-43-25-29-10-11-30(26-43)13-12-29)33-18-19-34-36-6-5-7-37-35(20-21-38(42(36)37)39(34)24-33)41(46)9-2-4-23-44-27-31-14-15-32(28-44)17-16-31/h5-7,18-21,24,29-32H,1-4,8-17,22-23,25-28H2
InChIKeyJNVASFOOAHHBMF-UHFFFAOYSA-N
MW616.89 g/mol
LogP9.44
Rot. Bonds12

About 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one

5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one (PubChem CID 515692) has the molecular formula C42H52N2O2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one.

Molecular Properties

Compound Name5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one
PubChem CID515692
Molecular FormulaC42H52N2O2
Molecular Weight616.89 g/mol
Exact Mass616.40
IUPAC Name5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one
SMILESO=C(CCCCN1CC2CCC(CC2)C1)c1ccc2c(c1)-c1ccc(C(=O)CCCCN3CC4CCC(CC4)C3)c3cccc-2c13
InChIInChI=1S/C42H52N2O2/c45-40(8-1-3-22-43-25-29-10-11-30(26-43)13-12-29)33-18-19-34-36-6-5-7-37-35(20-21-38(42(36)37)39(34)24-33)41(46)9-2-4-23-44-27-31-14-15-32(28-44)17-16-31/h5-7,18-21,24,29-32H,1-4,8-17,22-23,25-28H2
InChIKeyJNVASFOOAHHBMF-UHFFFAOYSA-N
XLogP9.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one with MolForge

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Related Compounds

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1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene
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Frequently Asked Questions

What is the IUPAC name of 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one?
The IUPAC name of 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one (CID 515692) is 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one.
What is the SMILES notation for 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one?
The canonical SMILES for 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one is O=C(CCCCN1CC2CCC(CC2)C1)c1ccc2c(c1)-c1ccc(C(=O)CCCCN3CC4CCC(CC4)C3)c3cccc-2c13.
What is the InChIKey of 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one?
The InChIKey is JNVASFOOAHHBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O2/c45-40(8-1-3-22-43-25-29-10-11-30(26-43)13-12-29)33-18-19-34-36-6-5-7-37-35(20-21-38(42(36)37)39(34)24-33)41(46)9-2-4-23-44-27-31-14-15-32(28-44)17-16-31/h5-7,18-21,24,29-32H,1-4,8-17,22-23,25-28H2.
What are the key properties of 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one?
5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one has a molecular weight of 616.89 g/mol, XLogP of 9.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-[4-[5-(3-azabicyclo[3.2.2]nonan-3-yl)pentanoyl]fluoranthen-8-yl]pentan-1-one is sourced from PubChem (CID 515692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).