(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one

C19H31N3O2 — CID 58427256

IUPAC(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)CC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C19H31N3O2/c1-5-18(3)10-6-7-13-22-14-16(20-21-22)8-11-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyUPDJXRUEEMOUFR-RBUKOAKNSA-N
MW333.48 g/mol
LogP3.76
Rot. Bonds2

About (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one

(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one (PubChem CID 58427256) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one.

Molecular Properties

Compound Name(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
PubChem CID58427256
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)CC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C19H31N3O2/c1-5-18(3)10-6-7-13-22-14-16(20-21-22)8-11-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1
InChIKeyUPDJXRUEEMOUFR-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 (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The IUPAC name of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one (CID 58427256) is (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one.
What is the SMILES notation for (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The canonical SMILES for (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one is CC[C@@]1(C)CCCCn2cc(nn2)CC[C@@](C)(C(C)=O)CCC1=O.
What is the InChIKey of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
The InChIKey is UPDJXRUEEMOUFR-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-5-18(3)10-6-7-13-22-14-16(20-21-22)8-11-19(4,15(2)23)12-9-17(18)24/h14H,5-13H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one?
(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-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 (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,14,15-triazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one is sourced from PubChem (CID 58427256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).