4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

C30H39N3O3 — CID 54669447

IUPAC4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C30H39N3O3/c1-31(2)29(35)25-15-11-22(12-16-25)21-9-13-23(14-10-21)28-26-19-32(30(36)24-7-3-4-8-24)17-5-6-18-33(26)27(28)20-34/h9-16,24,26-28,34H,3-8,17-20H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyQZDUCWQYNARPKZ-HZFUHODCSA-N
MW489.66 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54669447) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54669447
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C30H39N3O3/c1-31(2)29(35)25-15-11-22(12-16-25)21-9-13-23(14-10-21)28-26-19-32(30(36)24-7-3-4-8-24)17-5-6-18-33(26)27(28)20-34/h9-16,24,26-28,34H,3-8,17-20H2,1-2H3/t26-,27-,28+/m0/s1
InChIKeyQZDUCWQYNARPKZ-HZFUHODCSA-N
XLogP4.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (CID 54669447) is 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCCC5)C[C@@H]34)cc2)cc1.
What is the InChIKey of 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is QZDUCWQYNARPKZ-HZFUHODCSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-31(2)29(35)25-15-11-22(12-16-25)21-9-13-23(14-10-21)28-26-19-32(30(36)24-7-3-4-8-24)17-5-6-18-33(26)27(28)20-34/h9-16,24,26-28,34H,3-8,17-20H2,1-2H3/t26-,27-,28+/m0/s1.
What are the key properties of 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 489.66 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54669447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).