2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane

C58H74Cl2F3N11O14 — CID 171508037

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COc1cc2c(cc1-c1cccc(/C(C)=N/OCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C56H71Cl2N11O14.C2H3F3/c1-36(61-83-20-10-59-47(70)28-62(4)48(71)29-63(5)49(72)30-64-11-13-65(31-50(73)74)15-17-67(33-52(77)78)18-16-66(14-12-64)32-51(75)76)37-8-7-9-38(22-37)42-26-43-46(27-45(42)80-6)82-34-44-53(55(79)68-19-21-81-35-56(68,2)3)60-69(54(43)44)41-24-39(57)23-40(58)25-41;1-2(3,4)5/h7-9,22-27H,10-21,28-35H2,1-6H3,(H,59,70)(H,73,74)(H,75,76)(H,77,78);1H3/b61-36+;
InChIKeyHESAXVRWNZPYQK-PLSBQFKTSA-N
MW1277.19 g/mol
LogP4.48
Rot. Bonds21

About 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane

2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane (PubChem CID 171508037) has the molecular formula C58H74Cl2F3N11O14 and a molecular weight of 1277.19 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane
PubChem CID171508037
Molecular FormulaC58H74Cl2F3N11O14
Molecular Weight1277.19 g/mol
Exact Mass1275.47
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane
SMILESCC(F)(F)F.COc1cc2c(cc1-c1cccc(/C(C)=N/OCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C56H71Cl2N11O14.C2H3F3/c1-36(61-83-20-10-59-47(70)28-62(4)48(71)29-63(5)49(72)30-64-11-13-65(31-50(73)74)15-17-67(33-52(77)78)18-16-66(14-12-64)32-51(75)76)37-8-7-9-38(22-37)42-26-43-46(27-45(42)80-6)82-34-44-53(55(79)68-19-21-81-35-56(68,2)3)60-69(54(43)44)41-24-39(57)23-40(58)25-41;1-2(3,4)5/h7-9,22-27H,10-21,28-35H2,1-6H3,(H,59,70)(H,73,74)(H,75,76)(H,77,78);1H3/b61-36+;
InChIKeyHESAXVRWNZPYQK-PLSBQFKTSA-N
XLogP4.48
TPSA281.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.19
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane (CID 171508037) is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane is CC(F)(F)F.COc1cc2c(cc1-c1cccc(/C(C)=N/OCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane?
The InChIKey is HESAXVRWNZPYQK-PLSBQFKTSA-N. The full InChI is InChI=1S/C56H71Cl2N11O14.C2H3F3/c1-36(61-83-20-10-59-47(70)28-62(4)48(71)29-63(5)49(72)30-64-11-13-65(31-50(73)74)15-17-67(33-52(77)78)18-16-66(14-12-64)32-51(75)76)37-8-7-9-38(22-37)42-26-43-46(27-45(42)80-6)82-34-44-53(55(79)68-19-21-81-35-56(68,2)3)60-69(54(43)44)41-24-39(57)23-40(58)25-41;1-2(3,4)5/h7-9,22-27H,10-21,28-35H2,1-6H3,(H,59,70)(H,73,74)(H,75,76)(H,77,78);1H3/b61-36+;.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane?
2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane has a molecular weight of 1277.19 g/mol, XLogP of 4.48, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-[2-[(E)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]ethylideneamino]oxyethylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 171508037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).