3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

C29H37N3O3 — CID 54668069

IUPAC3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H37N3O3/c1-30(2)28(34)24-10-6-9-23(17-24)20-11-13-21(14-12-20)27-25-18-31(29(35)22-7-5-8-22)15-3-4-16-32(25)26(27)19-33/h6,9-14,17,22,25-27,33H,3-5,7-8,15-16,18-19H2,1-2H3/t25-,26-,27+/m0/s1
InChIKeyYWQWKQYTMWGMCK-GMQQYTKMSA-N
MW475.63 g/mol
LogP3.61
Rot. Bonds5

About 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide

3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 54668069) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
PubChem CID54668069
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H37N3O3/c1-30(2)28(34)24-10-6-9-23(17-24)20-11-13-21(14-12-20)27-25-18-31(29(35)22-7-5-8-22)15-3-4-16-32(25)26(27)19-33/h6,9-14,17,22,25-27,33H,3-5,7-8,15-16,18-19H2,1-2H3/t25-,26-,27+/m0/s1
InChIKeyYWQWKQYTMWGMCK-GMQQYTKMSA-N
XLogP3.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-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 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide (CID 54668069) is 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)C5CCC5)C[C@@H]34)cc2)c1.
What is the InChIKey of 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is YWQWKQYTMWGMCK-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-30(2)28(34)24-10-6-9-23(17-24)20-11-13-21(14-12-20)27-25-18-31(29(35)22-7-5-8-22)15-3-4-16-32(25)26(27)19-33/h6,9-14,17,22,25-27,33H,3-5,7-8,15-16,18-19H2,1-2H3/t25-,26-,27+/m0/s1.
What are the key properties of 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide?
3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 475.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8R,9R,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54668069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).