5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

C19H35N3O2 — CID 157013855

IUPAC5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCC(C)CC(=O)N1CCCCNC(=O)CC2CCCCN2CCC1
InChIInChI=1S/C19H35N3O2/c1-16(2)14-19(24)22-11-6-4-9-20-18(23)15-17-8-3-5-10-21(17)12-7-13-22/h16-17H,3-15H2,1-2H3,(H,20,23)
InChIKeyDECKXCUXMQOBBD-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.41
Rot. Bonds2

About 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one

5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (PubChem CID 157013855) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.

Molecular Properties

Compound Name5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
PubChem CID157013855
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
SMILESCC(C)CC(=O)N1CCCCNC(=O)CC2CCCCN2CCC1
InChIInChI=1S/C19H35N3O2/c1-16(2)14-19(24)22-11-6-4-9-20-18(23)15-17-8-3-5-10-21(17)12-7-13-22/h16-17H,3-15H2,1-2H3,(H,20,23)
InChIKeyDECKXCUXMQOBBD-UHFFFAOYSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
5-(1-methylimidazole-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018929
6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157015083
4-piperidin-1-ylpiperidin-2-one
CID 59127255
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797304
6-(1H-pyrrole-3-carbonyl)-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157020363
6-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157018108
1-(2-oxoazepan-4-yl)piperidine-3-carboxylic acid
CID 63888290
5-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157016289
3-methyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42693420
(7aS)-3-[1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 143591931

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The IUPAC name of 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one (CID 157013855) is 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one.
What is the SMILES notation for 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The canonical SMILES for 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is CC(C)CC(=O)N1CCCCNC(=O)CC2CCCCN2CCC1.
What is the InChIKey of 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
The InChIKey is DECKXCUXMQOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-16(2)14-19(24)22-11-6-4-9-20-18(23)15-17-8-3-5-10-21(17)12-7-13-22/h16-17H,3-15H2,1-2H3,(H,20,23).
What are the key properties of 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one?
5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one has a molecular weight of 337.51 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)-1,5,10-triazabicyclo[11.4.0]heptadecan-11-one is sourced from PubChem (CID 157013855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).