tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate

C40H45Cl2N5O8 — CID 171508267

IUPACtert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C40H45Cl2N5O8/c1-39(2,3)55-38(50)43-11-14-52-13-10-34(48)44-27-9-7-8-24(16-27)29-20-30-33(21-32(29)51-6)54-22-31-35(37(49)46-12-15-53-23-40(46,4)5)45-47(36(30)31)28-18-25(41)17-26(42)19-28/h7-9,16-21H,10-15,22-23H2,1-6H3,(H,43,50)(H,44,48)
InChIKeyLUKODTCDMNHFKO-UHFFFAOYSA-N
MW794.73 g/mol
LogP7.53
Rot. Bonds11

About tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate

tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 171508267) has the molecular formula C40H45Cl2N5O8 and a molecular weight of 794.73 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate
PubChem CID171508267
Molecular FormulaC40H45Cl2N5O8
Molecular Weight794.73 g/mol
Exact Mass793.26
IUPAC Nametert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C40H45Cl2N5O8/c1-39(2,3)55-38(50)43-11-14-52-13-10-34(48)44-27-9-7-8-24(16-27)29-20-30-33(21-32(29)51-6)54-22-31-35(37(49)46-12-15-53-23-40(46,4)5)45-47(36(30)31)28-18-25(41)17-26(42)19-28/h7-9,16-21H,10-15,22-23H2,1-6H3,(H,43,50)(H,44,48)
InChIKeyLUKODTCDMNHFKO-UHFFFAOYSA-N
XLogP7.53
TPSA142.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.73
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate (CID 171508267) is tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate is COc1cc2c(cc1-c1cccc(NC(=O)CCOCCNC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate?
The InChIKey is LUKODTCDMNHFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N5O8/c1-39(2,3)55-38(50)43-11-14-52-13-10-34(48)44-27-9-7-8-24(16-27)29-20-30-33(21-32(29)51-6)54-22-31-35(37(49)46-12-15-53-23-40(46,4)5)45-47(36(30)31)28-18-25(41)17-26(42)19-28/h7-9,16-21H,10-15,22-23H2,1-6H3,(H,43,50)(H,44,48).
What are the key properties of tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate?
tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 794.73 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 171508267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).