7,7-dimethyl-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

C24H27N5O3 — CID 135961202

IUPAC7,7-dimethyl-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
SMILESCC1(C)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H27N5O3/c1-24(2)17-11-18-16(15-5-3-4-14-12-25-27-21(14)22(15)26-18)10-19(17)29(23(24)31)13-20(30)28-6-8-32-9-7-28/h10-12,26H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyQPELUEDZHXJGRO-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.53
Rot. Bonds2

About 7,7-dimethyl-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-dimethyl-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 135961202) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 7,7-dimethyl-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-dimethyl-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 CID135961202
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name7,7-dimethyl-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
SMILESCC1(C)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C24H27N5O3/c1-24(2)17-11-18-16(15-5-3-4-14-12-25-27-21(14)22(15)26-18)10-19(17)29(23(24)31)13-20(30)28-6-8-32-9-7-28/h10-12,26H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyQPELUEDZHXJGRO-UHFFFAOYSA-N
XLogP2.53
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.53
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-dimethyl-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-dimethyl-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-dimethyl-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 135961202) is 7,7-dimethyl-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-dimethyl-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-dimethyl-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 CC1(C)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-dimethyl-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 QPELUEDZHXJGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-24(2)17-11-18-16(15-5-3-4-14-12-25-27-21(14)22(15)26-18)10-19(17)29(23(24)31)13-20(30)28-6-8-32-9-7-28/h10-12,26H,3-9,13H2,1-2H3,(H,25,27).
What are the key properties of 7,7-dimethyl-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-dimethyl-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 433.51 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-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 135961202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).