ethyl 2-(6-oxo-7,7-dipropyl-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)acetate

C26H32N4O3 — CID 135961190

IUPACethyl 2-(6-oxo-7,7-dipropyl-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)acetate
SMILESCCCC1(CCC)C(=O)N(CC(=O)OCC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H32N4O3/c1-4-10-26(11-5-2)19-13-20-18(12-21(19)30(25(26)32)15-22(31)33-6-3)17-9-7-8-16-14-27-29-23(16)24(17)28-20/h12-14,28H,4-11,15H2,1-3H3,(H,27,29)
InChIKeyQULGLDYTSGKFCT-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.79
Rot. Bonds7

About ethyl 2-(6-oxo-7,7-dipropyl-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)acetate

ethyl 2-(6-oxo-7,7-dipropyl-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)acetate (PubChem CID 135961190) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is ethyl 2-(6-oxo-7,7-dipropyl-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)acetate.

Molecular Properties

Compound Nameethyl 2-(6-oxo-7,7-dipropyl-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)acetate
PubChem CID135961190
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Nameethyl 2-(6-oxo-7,7-dipropyl-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)acetate
SMILESCCCC1(CCC)C(=O)N(CC(=O)OCC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C26H32N4O3/c1-4-10-26(11-5-2)19-13-20-18(12-21(19)30(25(26)32)15-22(31)33-6-3)17-9-7-8-16-14-27-29-23(16)24(17)28-20/h12-14,28H,4-11,15H2,1-3H3,(H,27,29)
InChIKeyQULGLDYTSGKFCT-UHFFFAOYSA-N
XLogP4.79
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-oxo-7,7-dipropyl-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)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-oxo-7,7-dipropyl-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)acetate?
The IUPAC name of ethyl 2-(6-oxo-7,7-dipropyl-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)acetate (CID 135961190) is ethyl 2-(6-oxo-7,7-dipropyl-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)acetate.
What is the SMILES notation for ethyl 2-(6-oxo-7,7-dipropyl-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)acetate?
The canonical SMILES for ethyl 2-(6-oxo-7,7-dipropyl-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)acetate is CCCC1(CCC)C(=O)N(CC(=O)OCC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of ethyl 2-(6-oxo-7,7-dipropyl-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)acetate?
The InChIKey is QULGLDYTSGKFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-10-26(11-5-2)19-13-20-18(12-21(19)30(25(26)32)15-22(31)33-6-3)17-9-7-8-16-14-27-29-23(16)24(17)28-20/h12-14,28H,4-11,15H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-(6-oxo-7,7-dipropyl-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)acetate?
ethyl 2-(6-oxo-7,7-dipropyl-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)acetate has a molecular weight of 448.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-oxo-7,7-dipropyl-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)acetate is sourced from PubChem (CID 135961190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).