10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

C24H36N4O3 — CID 143643007

IUPAC10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
SMILESCCCC1NC(=C2CCC2)CNC(=O)CNCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C24H36N4O3/c1-2-7-20-24(30)26-13-6-11-19-8-3-4-12-22(19)31-15-14-25-17-23(29)27-16-21(28-20)18-9-5-10-18/h3-4,8,12,20,25,28H,2,5-7,9-11,13-17H2,1H3,(H,26,30)(H,27,29)
InChIKeyOMYKTFVDLMZXHB-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.03
Rot. Bonds2

About 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (PubChem CID 143643007) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.

Molecular Properties

Compound Name10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
PubChem CID143643007
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
SMILESCCCC1NC(=C2CCC2)CNC(=O)CNCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C24H36N4O3/c1-2-7-20-24(30)26-13-6-11-19-8-3-4-12-22(19)31-15-14-25-17-23(29)27-16-21(28-20)18-9-5-10-18/h3-4,8,12,20,25,28H,2,5-7,9-11,13-17H2,1H3,(H,26,30)(H,27,29)
InChIKeyOMYKTFVDLMZXHB-UHFFFAOYSA-N
XLogP2.03
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143642889
(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143643133
12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
CID 143642952
3-[(6S,9R,12R)-12-benzyl-7,10,13-trioxo-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-9-yl]propanoic acid
CID 134154632
(6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277947
(4S)-7-amino-4-methyl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,13-dione;1-fluoro-4-methylbenzene;propane
CID 143643050
2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine
CID 143643059
8-methyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 143168872
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
CID 67950326

Frequently Asked Questions

What is the IUPAC name of 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The IUPAC name of 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (CID 143643007) is 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.
What is the SMILES notation for 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The canonical SMILES for 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is CCCC1NC(=C2CCC2)CNC(=O)CNCCOc2ccccc2CCCNC1=O.
What is the InChIKey of 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
The InChIKey is OMYKTFVDLMZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-2-7-20-24(30)26-13-6-11-19-8-3-4-12-22(19)31-15-14-25-17-23(29)27-16-21(28-20)18-9-5-10-18/h3-4,8,12,20,25,28H,2,5-7,9-11,13-17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?
10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione has a molecular weight of 428.58 g/mol, XLogP of 2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is sourced from PubChem (CID 143643007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).