7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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

C26H31N5O3 — CID 135961346

IUPAC7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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
SMILESCCC1(CC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H31N5O3/c1-3-26(4-2)19-13-20-18(17-7-5-6-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-8-10-34-11-9-30/h12-14,28H,3-11,15H2,1-2H3,(H,27,29)
InChIKeyOLVLUFLIXIWCKH-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.31
Rot. Bonds4

About 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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

7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 (PubChem CID 135961346) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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.

Molecular Properties

Compound Name7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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
PubChem CID135961346
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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
SMILESCCC1(CC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H31N5O3/c1-3-26(4-2)19-13-20-18(17-7-5-6-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-8-10-34-11-9-30/h12-14,28H,3-11,15H2,1-2H3,(H,27,29)
InChIKeyOLVLUFLIXIWCKH-UHFFFAOYSA-N
XLogP3.31
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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?
The IUPAC name of 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 135961346) is 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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.
What is the SMILES notation for 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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?
The canonical SMILES for 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 is CCC1(CC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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?
The InChIKey is OLVLUFLIXIWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-26(4-2)19-13-20-18(17-7-5-6-16-14-27-29-23(16)24(17)28-20)12-21(19)31(25(26)33)15-22(32)30-8-10-34-11-9-30/h12-14,28H,3-11,15H2,1-2H3,(H,27,29).
What are the key properties of 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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?
7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 has a molecular weight of 461.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-(2-morpholin-4-yl-2-oxoethyl)-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 is sourced from PubChem (CID 135961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).