5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one

C28H35N5O3 — CID 135961266

IUPAC5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one
SMILESCCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C28H35N5O3/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32/h14-16,30H,3-13,17H2,1-2H3,(H,29,31)
InChIKeyYCSLEOOBSHXLBE-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.09
Rot. Bonds6

About 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one

5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one (PubChem CID 135961266) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one.

Molecular Properties

Compound Name5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one
PubChem CID135961266
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one
SMILESCCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C28H35N5O3/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32/h14-16,30H,3-13,17H2,1-2H3,(H,29,31)
InChIKeyYCSLEOOBSHXLBE-UHFFFAOYSA-N
XLogP4.09
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one?
The IUPAC name of 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one (CID 135961266) is 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one.
What is the SMILES notation for 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one?
The canonical SMILES for 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one is CCCC1(CCC)C(=O)N(CC(=O)N2CCOCC2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one?
The InChIKey is YCSLEOOBSHXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-3-8-28(9-4-2)21-15-22-20(19-7-5-6-18-16-29-31-25(18)26(19)30-22)14-23(21)33(27(28)35)17-24(34)32-10-12-36-13-11-32/h14-16,30H,3-13,17H2,1-2H3,(H,29,31).
What are the key properties of 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one?
5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one has a molecular weight of 489.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-yl-2-oxoethyl)-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-6-one is sourced from PubChem (CID 135961266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).