2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate

C65H68N12O6 — CID 136620312

IUPAC2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate
SMILESCc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)N(CC(=O)OCCC1(C)C(=O)N(CCOC2(C)C(=O)N(CC4CC4)c4cc5c6c([nH]c5cc42)-c2n[nH]c(C)c2CCC6)c2cc4c5c([nH]c4cc21)-c1n[nH]c(C)c1CCC5)C(=O)C3(C)C
InChIInChI=1S/C65H68N12O6/c1-31-35-11-8-14-38-41-23-50-44(26-47(41)66-54(38)57(35)72-69-31)63(4,5)60(79)77(50)30-53(78)82-21-19-64(6)45-27-48-42(39-15-9-12-36-32(2)70-73-58(36)55(39)67-48)24-51(45)75(61(64)80)20-22-83-65(7)46-28-49-43(25-52(46)76(62(65)81)29-34-17-18-34)40-16-10-13-37-33(3)71-74-59(37)56(40)68-49/h23-28,34,66-68H,8-22,29-30H2,1-7H3,(H,69,72)(H,70,73)(H,71,74)
InChIKeyRWSXZPRJNYQWQD-UHFFFAOYSA-N
MW1113.34 g/mol
LogP10.24
Rot. Bonds11

About 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate

2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate (PubChem CID 136620312) has the molecular formula C65H68N12O6 and a molecular weight of 1113.34 g/mol. Its IUPAC name is 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate.

Molecular Properties

Compound Name2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate
PubChem CID136620312
Molecular FormulaC65H68N12O6
Molecular Weight1113.34 g/mol
Exact Mass1112.54
IUPAC Name2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate
SMILESCc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)N(CC(=O)OCCC1(C)C(=O)N(CCOC2(C)C(=O)N(CC4CC4)c4cc5c6c([nH]c5cc42)-c2n[nH]c(C)c2CCC6)c2cc4c5c([nH]c4cc21)-c1n[nH]c(C)c1CCC5)C(=O)C3(C)C
InChIInChI=1S/C65H68N12O6/c1-31-35-11-8-14-38-41-23-50-44(26-47(41)66-54(38)57(35)72-69-31)63(4,5)60(79)77(50)30-53(78)82-21-19-64(6)45-27-48-42(39-15-9-12-36-32(2)70-73-58(36)55(39)67-48)24-51(45)75(61(64)80)20-22-83-65(7)46-28-49-43(25-52(46)76(62(65)81)29-34-17-18-34)40-16-10-13-37-33(3)71-74-59(37)56(40)68-49/h23-28,34,66-68H,8-22,29-30H2,1-7H3,(H,69,72)(H,70,73)(H,71,74)
InChIKeyRWSXZPRJNYQWQD-UHFFFAOYSA-N
XLogP10.24
TPSA229.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.34
LogP ≤ 510.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate?
The IUPAC name of 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate (CID 136620312) is 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate.
What is the SMILES notation for 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate?
The canonical SMILES for 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate is Cc1[nH]nc2c1CCCc1c-2[nH]c2cc3c(cc12)N(CC(=O)OCCC1(C)C(=O)N(CCOC2(C)C(=O)N(CC4CC4)c4cc5c6c([nH]c5cc42)-c2n[nH]c(C)c2CCC6)c2cc4c5c([nH]c4cc21)-c1n[nH]c(C)c1CCC5)C(=O)C3(C)C.
What is the InChIKey of 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate?
The InChIKey is RWSXZPRJNYQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68N12O6/c1-31-35-11-8-14-38-41-23-50-44(26-47(41)66-54(38)57(35)72-69-31)63(4,5)60(79)77(50)30-53(78)82-21-19-64(6)45-27-48-42(39-15-9-12-36-32(2)70-73-58(36)55(39)67-48)24-51(45)75(61(64)80)20-22-83-65(7)46-28-49-43(25-52(46)76(62(65)81)29-34-17-18-34)40-16-10-13-37-33(3)71-74-59(37)56(40)68-49/h23-28,34,66-68H,8-22,29-30H2,1-7H3,(H,69,72)(H,70,73)(H,71,74).
What are the key properties of 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate?
2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate has a molecular weight of 1113.34 g/mol, XLogP of 10.24, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[5-(cyclopropylmethyl)-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]oxy]ethyl]-7,16-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl 2-(7,7,16-trimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl)acetate is sourced from PubChem (CID 136620312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).