(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one

C19H31N3O2 — CID 58427261

IUPAC(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one
SMILESCC[C@@]1(C)CCc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C19H31N3O2/c1-5-18(3)11-8-16-14-22(21-20-16)13-7-6-10-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyPERYHXPRNZYQAY-RBUKOAKNSA-N
MW333.48 g/mol
LogP3.76
Rot. Bonds2

About (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one

(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one (PubChem CID 58427261) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one.

Molecular Properties

Compound Name(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one
PubChem CID58427261
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one
SMILESCC[C@@]1(C)CCc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C19H31N3O2/c1-5-18(3)11-8-16-14-22(21-20-16)13-7-6-10-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyPERYHXPRNZYQAY-RBUKOAKNSA-N
XLogP3.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one?
The IUPAC name of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one (CID 58427261) is (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one.
What is the SMILES notation for (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one?
The canonical SMILES for (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one is CC[C@@]1(C)CCc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O.
What is the InChIKey of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one?
The InChIKey is PERYHXPRNZYQAY-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-5-18(3)11-8-16-14-22(21-20-16)13-7-6-10-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one?
(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one has a molecular weight of 333.48 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-9-one is sourced from PubChem (CID 58427261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).