2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate

C48H57Cl2N5O15 — CID 178182012

IUPAC2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)[C@@H](CC=O)NC(=O)CCOCCOCCOCCOCCOCCOC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C48H57Cl2N5O15/c1-48(2)30-68-12-9-54(48)46(59)43-38-29-70-41-28-40(62-3)36(27-37(41)44(38)55(53-43)35-25-32(49)24-33(50)26-35)31-5-4-6-34(23-31)51-45(58)39(7-10-56)52-42(57)8-11-63-13-14-64-15-16-65-17-18-66-19-20-67-21-22-69-47(60)61/h4-6,10,23-28,39H,7-9,11-22,29-30H2,1-3H3,(H,51,58)(H,52,57)(H,60,61)/t39-/m1/s1
InChIKeyNXWWEKJEVYONKA-LDLOPFEMSA-N
MW1014.91 g/mol
LogP5.85
Rot. Bonds27

About 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate

2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate (PubChem CID 178182012) has the molecular formula C48H57Cl2N5O15 and a molecular weight of 1014.91 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
PubChem CID178182012
Molecular FormulaC48H57Cl2N5O15
Molecular Weight1014.91 g/mol
Exact Mass1013.32
IUPAC Name2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)[C@@H](CC=O)NC(=O)CCOCCOCCOCCOCCOCCOC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C48H57Cl2N5O15/c1-48(2)30-68-12-9-54(48)46(59)43-38-29-70-41-28-40(62-3)36(27-37(41)44(38)55(53-43)35-25-32(49)24-33(50)26-35)31-5-4-6-34(23-31)51-45(58)39(7-10-56)52-42(57)8-11-63-13-14-64-15-16-65-17-18-66-19-20-67-21-22-69-47(60)61/h4-6,10,23-28,39H,7-9,11-22,29-30H2,1-3H3,(H,51,58)(H,52,57)(H,60,61)/t39-/m1/s1
InChIKeyNXWWEKJEVYONKA-LDLOPFEMSA-N
XLogP5.85
TPSA233.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.91
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate?
The IUPAC name of 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate (CID 178182012) is 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate?
The canonical SMILES for 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate is COc1cc2c(cc1-c1cccc(NC(=O)[C@@H](CC=O)NC(=O)CCOCCOCCOCCOCCOCCOC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate?
The InChIKey is NXWWEKJEVYONKA-LDLOPFEMSA-N. The full InChI is InChI=1S/C48H57Cl2N5O15/c1-48(2)30-68-12-9-54(48)46(59)43-38-29-70-41-28-40(62-3)36(27-37(41)44(38)55(53-43)35-25-32(49)24-33(50)26-35)31-5-4-6-34(23-31)51-45(58)39(7-10-56)52-42(57)8-11-63-13-14-64-15-16-65-17-18-66-19-20-67-21-22-69-47(60)61/h4-6,10,23-28,39H,7-9,11-22,29-30H2,1-3H3,(H,51,58)(H,52,57)(H,60,61)/t39-/m1/s1.
What are the key properties of 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate?
2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate has a molecular weight of 1014.91 g/mol, XLogP of 5.85, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[3-[[(2R)-1-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate is sourced from PubChem (CID 178182012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).