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

C30H36ClN3O4 — CID 175261206

IUPACethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=C(C)c3ccc(OC(c4ccc5n[nH]c(Cl)c5c4)C(C)C)cc3OC2)CC1
InChIInChI=1S/C30H36ClN3O4/c1-5-36-30(35)20-10-12-34(13-11-20)16-22-17-37-27-15-23(7-8-24(27)19(22)4)38-28(18(2)3)21-6-9-26-25(14-21)29(31)33-32-26/h6-9,14-15,18,20,28H,5,10-13,16-17H2,1-4H3,(H,32,33)
InChIKeyLLNBHJGCCWBJQR-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.43
Rot. Bonds8

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

ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 175261206) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
PubChem CID175261206
Molecular FormulaC30H36ClN3O4
Molecular Weight538.09 g/mol
Exact Mass537.24
IUPAC Nameethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2=C(C)c3ccc(OC(c4ccc5n[nH]c(Cl)c5c4)C(C)C)cc3OC2)CC1
InChIInChI=1S/C30H36ClN3O4/c1-5-36-30(35)20-10-12-34(13-11-20)16-22-17-37-27-15-23(7-8-24(27)19(22)4)38-28(18(2)3)21-6-9-26-25(14-21)29(31)33-32-26/h6-9,14-15,18,20,28H,5,10-13,16-17H2,1-4H3,(H,32,33)
InChIKeyLLNBHJGCCWBJQR-UHFFFAOYSA-N
XLogP6.43
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (CID 175261206) is ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=C(C)c3ccc(OC(c4ccc5n[nH]c(Cl)c5c4)C(C)C)cc3OC2)CC1.
What is the InChIKey of ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is LLNBHJGCCWBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-5-36-30(35)20-10-12-34(13-11-20)16-22-17-37-27-15-23(7-8-24(27)19(22)4)38-28(18(2)3)21-6-9-26-25(14-21)29(31)33-32-26/h6-9,14-15,18,20,28H,5,10-13,16-17H2,1-4H3,(H,32,33).
What are the key properties of ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 538.09 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 175261206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).