3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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

C52H61N9O6 — CID 143412978

IUPAC3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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)OCCCC2(CCC)C(=O)N(CC(=O)N3CCOCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C52H61N9O6/c1-4-14-51(15-5-2)37-25-39-36(34-13-8-11-32-28-54-58-46(32)48(34)55-39)24-42(37)61(49(51)64)30-44(63)67-20-9-17-52(16-6-3)38-26-40-35(33-12-7-10-31-27-53-57-45(31)47(33)56-40)23-41(38)60(50(52)65)29-43(62)59-18-21-66-22-19-59/h23-28,55-56H,4-22,29-30H2,1-3H3,(H,53,57)(H,54,58)
InChIKeyRNCBABDTDCRBMD-UHFFFAOYSA-N
MW908.12 g/mol
LogP7.86
Rot. Bonds14

About 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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

3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 143412978) has the molecular formula C52H61N9O6 and a molecular weight of 908.12 g/mol. Its IUPAC name is 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 Name3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 CID143412978
Molecular FormulaC52H61N9O6
Molecular Weight908.12 g/mol
Exact Mass907.47
IUPAC Name3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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)OCCCC2(CCC)C(=O)N(CC(=O)N3CCOCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C52H61N9O6/c1-4-14-51(15-5-2)37-25-39-36(34-13-8-11-32-28-54-58-46(32)48(34)55-39)24-42(37)61(49(51)64)30-44(63)67-20-9-17-52(16-6-3)38-26-40-35(33-12-7-10-31-27-53-57-45(31)47(33)56-40)23-41(38)60(50(52)65)29-43(62)59-18-21-66-22-19-59/h23-28,55-56H,4-22,29-30H2,1-3H3,(H,53,57)(H,54,58)
InChIKeyRNCBABDTDCRBMD-UHFFFAOYSA-N
XLogP7.86
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.12
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 143412978) is 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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)OCCCC2(CCC)C(=O)N(CC(=O)N3CCOCC3)c3cc4c5c([nH]c4cc32)-c2[nH]ncc2CCC5)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 RNCBABDTDCRBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N9O6/c1-4-14-51(15-5-2)37-25-39-36(34-13-8-11-32-28-54-58-46(32)48(34)55-39)24-42(37)61(49(51)64)30-44(63)67-20-9-17-52(16-6-3)38-26-40-35(33-12-7-10-31-27-53-57-45(31)47(33)56-40)23-41(38)60(50(52)65)29-43(62)59-18-21-66-22-19-59/h23-28,55-56H,4-22,29-30H2,1-3H3,(H,53,57)(H,54,58).
What are the key properties of 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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?
3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 908.12 g/mol, XLogP of 7.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-7-propyl-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-7-yl]propyl 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 143412978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).