7,7-diethyl-5-(oxolan-2-ylmethyl)-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

C25H30N4O2 — CID 135961491

IUPAC7,7-diethyl-5-(oxolan-2-ylmethyl)-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(CC2CCCO2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H30N4O2/c1-3-25(4-2)19-12-20-18(11-21(19)29(24(25)30)14-16-8-6-10-31-16)17-9-5-7-15-13-26-28-22(15)23(17)27-20/h11-13,16,27H,3-10,14H2,1-2H3,(H,26,28)
InChIKeyGVAQVDXSGFXQTJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.63
Rot. Bonds4

About 7,7-diethyl-5-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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 135961491) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7,7-diethyl-5-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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 CID135961491
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name7,7-diethyl-5-(oxolan-2-ylmethyl)-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(CC2CCCO2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C25H30N4O2/c1-3-25(4-2)19-12-20-18(11-21(19)29(24(25)30)14-16-8-6-10-31-16)17-9-5-7-15-13-26-28-22(15)23(17)27-20/h11-13,16,27H,3-10,14H2,1-2H3,(H,26,28)
InChIKeyGVAQVDXSGFXQTJ-UHFFFAOYSA-N
XLogP4.63
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-diethyl-5-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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 135961491) is 7,7-diethyl-5-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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(CC2CCCO2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-diethyl-5-(oxolan-2-ylmethyl)-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 GVAQVDXSGFXQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-25(4-2)19-12-20-18(11-21(19)29(24(25)30)14-16-8-6-10-31-16)17-9-5-7-15-13-26-28-22(15)23(17)27-20/h11-13,16,27H,3-10,14H2,1-2H3,(H,26,28).
What are the key properties of 7,7-diethyl-5-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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 418.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-(oxolan-2-ylmethyl)-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 135961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).