(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one

C20H33N3O2 — CID 58427240

IUPAC(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C20H33N3O2/c1-5-19(3)11-6-7-14-23-15-17(21-22-23)9-8-12-20(4,16(2)24)13-10-18(19)25/h15H,5-14H2,1-4H3/t19-,20+/m0/s1
InChIKeyVQWMOSOFOLFSLS-VQTJNVASSA-N
MW347.50 g/mol
LogP4.15
Rot. Bonds2

About (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one

(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one (PubChem CID 58427240) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one.

Molecular Properties

Compound Name(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
PubChem CID58427240
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
SMILESCC[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(C)=O)CCC1=O
InChIInChI=1S/C20H33N3O2/c1-5-19(3)11-6-7-14-23-15-17(21-22-23)9-8-12-20(4,16(2)24)13-10-18(19)25/h15H,5-14H2,1-4H3/t19-,20+/m0/s1
InChIKeyVQWMOSOFOLFSLS-VQTJNVASSA-N
XLogP4.15
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,10S)-6-acetyl-10-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-9-one
CID 58427260
(6Z)-11-acetyl-2-ethyl-2,11-dimethylcyclotridec-6-en-1-one
CID 58571239
(6S,10R)-10-(2-aminoacetyl)-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[11.3.0]hexadeca-13,15-dien-7-one
CID 160626014
(6S,10S)-10-(2-aminoacetyl)-6,10-dimethyl-6-(methylamino)-1,9,15,16-tetrazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
CID 58027941
ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate
CID 118433414
1'-(2-methylpropanoyl)spiro[1,9,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-diene-7,4'-piperidine]-8-one
CID 110074976
(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one
CID 58488832
2-ethyl-2-methylcyclooctane-1,5-dione
CID 141347991
(7S)-7-benzyl-1'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942428
1'-(1-propylpyrazole-4-carbonyl)spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133071479
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
2-(aminomethyl)-2-methylcyclohexan-1-one;hydrochloride
CID 105437255

Frequently Asked Questions

What is the IUPAC name of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The IUPAC name of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one (CID 58427240) is (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one.
What is the SMILES notation for (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The canonical SMILES for (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one is CC[C@@]1(C)CCCCn2cc(nn2)CCC[C@@](C)(C(C)=O)CCC1=O.
What is the InChIKey of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
The InChIKey is VQWMOSOFOLFSLS-VQTJNVASSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-19(3)11-6-7-14-23-15-17(21-22-23)9-8-12-20(4,16(2)24)13-10-18(19)25/h15H,5-14H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of (6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one?
(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one has a molecular weight of 347.50 g/mol, XLogP of 4.15, 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-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one is sourced from PubChem (CID 58427240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).