1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C19H32N2O3 — CID 649912

IUPAC1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-5-7-9-15(22)20-11-18(3)13-21(16(23)10-8-6-2)14-19(4,12-20)17(18)24/h5-14H2,1-4H3
InChIKeyCLYIQTRBQWHFKU-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.63
Rot. Bonds6

About 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 649912) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID649912
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-5-7-9-15(22)20-11-18(3)13-21(16(23)10-8-6-2)14-19(4,12-20)17(18)24/h5-14H2,1-4H3
InChIKeyCLYIQTRBQWHFKU-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 649912) is 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCCC(=O)N1CC2(C)CN(C(=O)CCCC)CC(C)(C1)C2=O.
What is the InChIKey of 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is CLYIQTRBQWHFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-5-7-9-15(22)20-11-18(3)13-21(16(23)10-8-6-2)14-19(4,12-20)17(18)24/h5-14H2,1-4H3.
What are the key properties of 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 336.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,7-di(pentanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 649912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).