2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid

C53H67Cl2F3N10O15 — CID 171508165

IUPAC2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)Nc2cncc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1.O=C(O)C(F)(F)F.O=CO
InChIInChI=1S/C50H64Cl2N10O11.C2HF3O2.CH2O2/c1-5-57-8-10-58(12-13-60(30-46(67)68)15-14-59(11-9-57)29-45(65)66)28-44(64)54-7-18-71-17-6-43(63)55-36-20-33(26-53-27-36)38-24-39-42(25-41(38)70-4)73-31-40-47(49(69)61-16-19-72-32-50(61,2)3)56-62(48(39)40)37-22-34(51)21-35(52)23-37;3-2(4,5)1(6)7;2-1-3/h20-27H,5-19,28-32H2,1-4H3,(H,54,64)(H,55,63)(H,65,66)(H,67,68);(H,6,7);1H,(H,2,3)
InChIKeyDVUSHOCHFYMQJL-UHFFFAOYSA-N
MW1212.07 g/mol
LogP4.27
Rot. Bonds18

About 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid

2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 171508165) has the molecular formula C53H67Cl2F3N10O15 and a molecular weight of 1212.07 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid
PubChem CID171508165
Molecular FormulaC53H67Cl2F3N10O15
Molecular Weight1212.07 g/mol
Exact Mass1210.41
IUPAC Name2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)Nc2cncc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1.O=C(O)C(F)(F)F.O=CO
InChIInChI=1S/C50H64Cl2N10O11.C2HF3O2.CH2O2/c1-5-57-8-10-58(12-13-60(30-46(67)68)15-14-59(11-9-57)29-45(65)66)28-44(64)54-7-18-71-17-6-43(63)55-36-20-33(26-53-27-36)38-24-39-42(25-41(38)70-4)73-31-40-47(49(69)61-16-19-72-32-50(61,2)3)56-62(48(39)40)37-22-34(51)21-35(52)23-37;3-2(4,5)1(6)7;2-1-3/h20-27H,5-19,28-32H2,1-4H3,(H,54,64)(H,55,63)(H,65,66)(H,67,68);(H,6,7);1H,(H,2,3)
InChIKeyDVUSHOCHFYMQJL-UHFFFAOYSA-N
XLogP4.27
TPSA308.30 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.07
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid (CID 171508165) is 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOCCC(=O)Nc2cncc(-c3cc4c(cc3OC)OCc3c(C(=O)N5CCOCC5(C)C)nn(-c5cc(Cl)cc(Cl)c5)c3-4)c2)CC1.O=C(O)C(F)(F)F.O=CO.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DVUSHOCHFYMQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64Cl2N10O11.C2HF3O2.CH2O2/c1-5-57-8-10-58(12-13-60(30-46(67)68)15-14-59(11-9-57)29-45(65)66)28-44(64)54-7-18-71-17-6-43(63)55-36-20-33(26-53-27-36)38-24-39-42(25-41(38)70-4)73-31-40-47(49(69)61-16-19-72-32-50(61,2)3)56-62(48(39)40)37-22-34(51)21-35(52)23-37;3-2(4,5)1(6)7;2-1-3/h20-27H,5-19,28-32H2,1-4H3,(H,54,64)(H,55,63)(H,65,66)(H,67,68);(H,6,7);1H,(H,2,3).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid?
2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1212.07 g/mol, XLogP of 4.27, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[2-[3-[[5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171508165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).