ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C28H28Cl2N6O3 — CID 171408748

IUPACethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cnc(C)c5Cl)cc34)cn1)C2
InChIInChI=1S/C28H28Cl2N6O3/c1-4-38-27(37)36-14-28(15-36)12-35(13-28)23-8-5-18(10-32-23)26-20-9-19(6-7-22(20)33-34-26)39-17(3)24-21(29)11-31-16(2)25(24)30/h5-11,17H,4,12-15H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyCJMOOGNBAJCEJS-QGZVFWFLSA-N
MW567.48 g/mol
LogP6.05
Rot. Bonds6

About ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 171408748) has the molecular formula C28H28Cl2N6O3 and a molecular weight of 567.48 g/mol. Its IUPAC name is ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID171408748
Molecular FormulaC28H28Cl2N6O3
Molecular Weight567.48 g/mol
Exact Mass566.16
IUPAC Nameethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cnc(C)c5Cl)cc34)cn1)C2
InChIInChI=1S/C28H28Cl2N6O3/c1-4-38-27(37)36-14-28(15-36)12-35(13-28)23-8-5-18(10-32-23)26-20-9-19(6-7-22(20)33-34-26)39-17(3)24-21(29)11-31-16(2)25(24)30/h5-11,17H,4,12-15H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyCJMOOGNBAJCEJS-QGZVFWFLSA-N
XLogP6.05
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 171408748) is ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CCOC(=O)N1CC2(C1)CN(c1ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cnc(C)c5Cl)cc34)cn1)C2.
What is the InChIKey of ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CJMOOGNBAJCEJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3/c1-4-38-27(37)36-14-28(15-36)12-35(13-28)23-8-5-18(10-32-23)26-20-9-19(6-7-22(20)33-34-26)39-17(3)24-21(29)11-31-16(2)25(24)30/h5-11,17H,4,12-15H2,1-3H3,(H,33,34)/t17-/m1/s1.
What are the key properties of ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 567.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171408748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).