ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

C29H34ClN3O4 — CID 164580260

IUPACethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCCn1nc(Cl)c2cc(COc3ccc4c(c3)OCC(CN3CCC(C(=O)OCC)CC3)=C4)ccc21
InChIInChI=1S/C29H34ClN3O4/c1-3-11-33-26-8-5-20(15-25(26)28(30)31-33)18-36-24-7-6-23-14-21(19-37-27(23)16-24)17-32-12-9-22(10-13-32)29(34)35-4-2/h5-8,14-16,22H,3-4,9-13,17-19H2,1-2H3
InChIKeyUISHSAPNQXCLMZ-UHFFFAOYSA-N
MW524.06 g/mol
LogP5.73
Rot. Bonds9

About ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 164580260) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
PubChem CID164580260
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Nameethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCCn1nc(Cl)c2cc(COc3ccc4c(c3)OCC(CN3CCC(C(=O)OCC)CC3)=C4)ccc21
InChIInChI=1S/C29H34ClN3O4/c1-3-11-33-26-8-5-20(15-25(26)28(30)31-33)18-36-24-7-6-23-14-21(19-37-27(23)16-24)17-32-12-9-22(10-13-32)29(34)35-4-2/h5-8,14-16,22H,3-4,9-13,17-19H2,1-2H3
InChIKeyUISHSAPNQXCLMZ-UHFFFAOYSA-N
XLogP5.73
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate
CID 164580273
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 58438697
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole
CID 175952305
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (CID 164580260) is ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is CCCn1nc(Cl)c2cc(COc3ccc4c(c3)OCC(CN3CCC(C(=O)OCC)CC3)=C4)ccc21.
What is the InChIKey of ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UISHSAPNQXCLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-3-11-33-26-8-5-20(15-25(26)28(30)31-33)18-36-24-7-6-23-14-21(19-37-27(23)16-24)17-32-12-9-22(10-13-32)29(34)35-4-2/h5-8,14-16,22H,3-4,9-13,17-19H2,1-2H3.
What are the key properties of ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 524.06 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 164580260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).