(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one

C18H29N3O2 — CID 58427252

IUPAC(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)C[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C18H29N3O2/c1-5-17(3)9-6-7-11-21-13-15(19-20-21)12-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyFTDDFRDRACAJJJ-ROUUACIJSA-N
MW319.45 g/mol
LogP3.37
Rot. Bonds2

About (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one

(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one (PubChem CID 58427252) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one.

Molecular Properties

Compound Name(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one
PubChem CID58427252
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)C[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C18H29N3O2/c1-5-17(3)9-6-7-11-21-13-15(19-20-21)12-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyFTDDFRDRACAJJJ-ROUUACIJSA-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 (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one?
The IUPAC name of (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one (CID 58427252) is (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one.
What is the SMILES notation for (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one?
The canonical SMILES for (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one is CC[C@@]1(C)CCCCn2cc(nn2)C[C@@](C)(C(C)=O)CCC1=O.
What is the InChIKey of (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one?
The InChIKey is FTDDFRDRACAJJJ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-17(3)9-6-7-11-21-13-15(19-20-21)12-18(4,14(2)22)10-8-16(17)23/h13H,5-12H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one?
(6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-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 (6S,10S)-10-acetyl-6-ethyl-6,10-dimethyl-1,13,14-triazabicyclo[10.2.1]pentadeca-12(15),13-dien-7-one is sourced from PubChem (CID 58427252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).