(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one

C26H36N4O2 — CID 143413042

IUPAC(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one
SMILESCCC1(CC)C(=O)N(CC2CCCO2)c2cc3c4c([nH]c3cc21)C(C)NN/C=C/CCC4
InChIInChI=1S/C26H36N4O2/c1-4-26(5-2)21-15-22-20(14-23(21)30(25(26)31)16-18-10-9-13-32-18)19-11-7-6-8-12-27-29-17(3)24(19)28-22/h8,12,14-15,17-18,27-29H,4-7,9-11,13,16H2,1-3H3/b12-8+
InChIKeyPNTXWYHWUZOSCP-XYOKQWHBSA-N
MW436.60 g/mol
LogP4.76
Rot. Bonds4

About (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one

(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one (PubChem CID 143413042) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one.

Molecular Properties

Compound Name(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one
PubChem CID143413042
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one
SMILESCCC1(CC)C(=O)N(CC2CCCO2)c2cc3c4c([nH]c3cc21)C(C)NN/C=C/CCC4
InChIInChI=1S/C26H36N4O2/c1-4-26(5-2)21-15-22-20(14-23(21)30(25(26)31)16-18-10-9-13-32-18)19-11-7-6-8-12-27-29-17(3)24(19)28-22/h8,12,14-15,17-18,27-29H,4-7,9-11,13,16H2,1-3H3/b12-8+
InChIKeyPNTXWYHWUZOSCP-XYOKQWHBSA-N
XLogP4.76
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one with MolForge

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Related Compounds

N-cyclopropyl-2-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)acetamide
CID 135961182
3,6,6-triethyl-3-methyl-1-(oxolan-2-ylmethyl)piperazine-2,5-dione
CID 64885686
ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 157359435
8-methyl-3-(oxolan-2-ylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4825972
5-ethyl-5-methyl-3-(oxolan-2-ylmethyl)-2-propan-2-ylimidazolidin-4-one
CID 83250968
7,7-diethyl-5-prop-2-enyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961319
6,7-diethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione
CID 4298608
(5S)-5-methyl-3-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 124881230
5,5-diethyl-1-[2-(oxan-2-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 106006095
6-cyclopropyl-3,3,6-trimethyl-1-(oxolan-2-ylmethyl)piperazine-2,5-dione
CID 64903543
1-ethyl-4,4-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-3H-quinoline-6-sulfonamide
CID 91938345
3-(oxolan-2-ylmethyl)-5-[1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-5-propylimidazolidine-2,4-dione
CID 45195401

Frequently Asked Questions

What is the IUPAC name of (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one?
The IUPAC name of (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one (CID 143413042) is (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one.
What is the SMILES notation for (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one?
The canonical SMILES for (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one is CCC1(CC)C(=O)N(CC2CCCO2)c2cc3c4c([nH]c3cc21)C(C)NN/C=C/CCC4.
What is the InChIKey of (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one?
The InChIKey is PNTXWYHWUZOSCP-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-4-26(5-2)21-15-22-20(14-23(21)30(25(26)31)16-18-10-9-13-32-18)19-11-7-6-8-12-27-29-17(3)24(19)28-22/h8,12,14-15,17-18,27-29H,4-7,9-11,13,16H2,1-3H3/b12-8+.
What are the key properties of (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one?
(16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one has a molecular weight of 436.60 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-7,7-diethyl-13-methyl-5-(oxolan-2-ylmethyl)-5,11,14,15-tetrazatetracyclo[10.8.0.02,10.04,8]icosa-1(12),2,4(8),9,16-pentaen-6-one is sourced from PubChem (CID 143413042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).