(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane

C19H33N5O — CID 176926706

IUPAC(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane
SMILESCC.CC.CCc1nc(CC)c2c(n1)N1C[C@@H]3CCC(N3)C1C(=O)N2
InChIInChI=1S/C15H21N5O.2C2H6/c1-3-9-12-14(18-11(4-2)17-9)20-7-8-5-6-10(16-8)13(20)15(21)19-12;2*1-2/h8,10,13,16H,3-7H2,1-2H3,(H,19,21);2*1-2H3/t8-,10?,13?;;/m0../s1
InChIKeyGCUIBODHLYQNDP-QQZWYIMJSA-N
MW347.51 g/mol
LogP2.92
Rot. Bonds2

About (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane

(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane (PubChem CID 176926706) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane.

Molecular Properties

Compound Name(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane
PubChem CID176926706
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane
SMILESCC.CC.CCc1nc(CC)c2c(n1)N1C[C@@H]3CCC(N3)C1C(=O)N2
InChIInChI=1S/C15H21N5O.2C2H6/c1-3-9-12-14(18-11(4-2)17-9)20-7-8-5-6-10(16-8)13(20)15(21)19-12;2*1-2/h8,10,13,16H,3-7H2,1-2H3,(H,19,21);2*1-2H3/t8-,10?,13?;;/m0../s1
InChIKeyGCUIBODHLYQNDP-QQZWYIMJSA-N
XLogP2.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane with MolForge

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Related Compounds

(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one
CID 176926707
4-ethyl-2-propan-2-yl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
CID 176926942
5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-ethyl-1,2,4-thiadiazole
CID 115314602
(10S)-7-ethyl-6-methyl-4-oxa-8,13-diazatricyclo[8.2.1.02,8]tridec-6-ene
CID 176926827
3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one
CID 102783807
1-(2-ethyl-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 53212199
1-(2,6-diethyl-5-methylpyrimidin-4-yl)-1,4-diazepane
CID 94075421
3-ethyl-1,6,7-trimethyl-4,6-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 79300366
(4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 170423444
4-(2,3-dimethylpyrrolidin-1-yl)-2-ethylthieno[2,3-d]pyrimidine
CID 133403862
2,4,6-triethyl-5-methylpyrimidine
CID 14199148
4-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)piperazine-2,6-dione
CID 80978472

Frequently Asked Questions

What is the IUPAC name of (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane?
The IUPAC name of (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane (CID 176926706) is (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane.
What is the SMILES notation for (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane?
The canonical SMILES for (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane is CC.CC.CCc1nc(CC)c2c(n1)N1C[C@@H]3CCC(N3)C1C(=O)N2.
What is the InChIKey of (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane?
The InChIKey is GCUIBODHLYQNDP-QQZWYIMJSA-N. The full InChI is InChI=1S/C15H21N5O.2C2H6/c1-3-9-12-14(18-11(4-2)17-9)20-7-8-5-6-10(16-8)13(20)15(21)19-12;2*1-2/h8,10,13,16H,3-7H2,1-2H3,(H,19,21);2*1-2H3/t8-,10?,13?;;/m0../s1.
What are the key properties of (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane?
(13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane has a molecular weight of 347.51 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-6,8-diethyl-4,7,9,11,16-pentazatetracyclo[11.2.1.02,11.05,10]hexadeca-5,7,9-trien-3-one;ethane is sourced from PubChem (CID 176926706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).