4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

C37H49N5O7 — CID 90784908

IUPAC4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCCN(CCC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1
InChIInChI=1S/C37H49N5O7/c1-23(2)15-17-40(32(43)21-41-30-19-26(47-7)11-13-28(30)34(38-41)36(45)24(3)4)16-9-10-18-49-33(44)22-42-31-20-27(48-8)12-14-29(31)35(39-42)37(46)25(5)6/h11-14,19-20,23-25H,9-10,15-18,21-22H2,1-8H3
InChIKeyMAMFSPHIENBSBM-UHFFFAOYSA-N
MW675.83 g/mol
LogP5.98
Rot. Bonds18

About 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (PubChem CID 90784908) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

Molecular Properties

Compound Name4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
PubChem CID90784908
Molecular FormulaC37H49N5O7
Molecular Weight675.83 g/mol
Exact Mass675.36
IUPAC Name4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
SMILESCOc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCCN(CCC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1
InChIInChI=1S/C37H49N5O7/c1-23(2)15-17-40(32(43)21-41-30-19-26(47-7)11-13-28(30)34(38-41)36(45)24(3)4)16-9-10-18-49-33(44)22-42-31-20-27(48-8)12-14-29(31)35(39-42)37(46)25(5)6/h11-14,19-20,23-25H,9-10,15-18,21-22H2,1-8H3
InChIKeyMAMFSPHIENBSBM-UHFFFAOYSA-N
XLogP5.98
TPSA134.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[6-methoxy-4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]-3-(2-methylpropanoyl)indazol-1-yl]acetate
CID 24963676
N-ethyl-N-[3-[4-[3-[ethyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl]piperazin-1-yl]propyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24965110
N-tert-butyl-N-[2-[tert-butyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]ethyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24968309
2-[3-[6-(2-hydroxyethoxy)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-N,N-bis(3-methylbutyl)acetamide
CID 11756077
2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-N-[2-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-methylamino]ethyl]acetamide
CID 170857907
N-butyl-2-[3-(2,2-dimethylpropanoyl)-6-methoxyindazol-1-yl]-N-propylacetamide
CID 11740930
N,N-dibutyl-2-(6-methoxy-3-methylindazol-1-yl)acetamide
CID 143018288
2-[6-methoxy-3-[2-(3-methylphenyl)acetyl]indazol-1-yl]-N,N-dipropylacetamide
CID 142895372
N-butyl-N-ethyl-2-[3-[6-(hydroxymethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]acetamide
CID 10070999
2-(3-ethyl-7-methoxy-2-oxoquinolin-1-yl)-N,N-bis(3-methylbutyl)acetamide
CID 24782581
2-(3-tert-butyl-7-methoxy-2-oxoquinolin-1-yl)-N-(5-hydroxypentyl)-N-(3-methylbutyl)acetamide
CID 24785097
[1-[1-[2-[3,3-dimethylbutyl(ethyl)amino]-2-oxoethyl]-6-methoxyindazol-3-yl]-2-methylprop-1-enyl] dihydrogen phosphate
CID 11525606

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The IUPAC name of 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (CID 90784908) is 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.
What is the SMILES notation for 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The canonical SMILES for 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCCN(CCC(C)C)C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)c2c1.
What is the InChIKey of 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
The InChIKey is MAMFSPHIENBSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-23(2)15-17-40(32(43)21-41-30-19-26(47-7)11-13-28(30)34(38-41)36(45)24(3)4)16-9-10-18-49-33(44)22-42-31-20-27(48-8)12-14-29(31)35(39-42)37(46)25(5)6/h11-14,19-20,23-25H,9-10,15-18,21-22H2,1-8H3.
What are the key properties of 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?
4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate has a molecular weight of 675.83 g/mol, XLogP of 5.98, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is sourced from PubChem (CID 90784908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).