(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one

C18H29N3O2 — CID 58427242

IUPAC(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one
SMILESCC[C@@]1(C)Cc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C18H29N3O2/c1-5-17(3)12-15-13-21(20-19-15)11-7-6-9-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyGVSYYROAXZHAFI-ZWKOTPCHSA-N
MW319.45 g/mol
LogP3.37
Rot. Bonds2

About (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one

(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one (PubChem CID 58427242) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one.

Molecular Properties

Compound Name(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one
PubChem CID58427242
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one
SMILESCC[C@@]1(C)Cc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C18H29N3O2/c1-5-17(3)12-15-13-21(20-19-15)11-7-6-9-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyGVSYYROAXZHAFI-ZWKOTPCHSA-N
XLogP3.37
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.37
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-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one?
The IUPAC name of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one (CID 58427242) is (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one.
What is the SMILES notation for (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one?
The canonical SMILES for (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one is CC[C@@]1(C)Cc2cn(nn2)CCCC[C@@](C)(C(C)=O)CCC1=O.
What is the InChIKey of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one?
The InChIKey is GVSYYROAXZHAFI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-17(3)12-15-13-21(20-19-15)11-7-6-9-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of (6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one?
(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one has a molecular weight of 319.45 g/mol, XLogP of 3.37, 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-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-one is sourced from PubChem (CID 58427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).