8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane

C27H27Cl2N5O2 — CID 171408849

IUPAC8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCC5(CCOC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N5O2/c1-17(25-21(28)14-30-15-22(25)29)36-19-3-4-23-20(12-19)26(33-32-23)18-2-5-24(31-13-18)34-9-6-27(7-10-34)8-11-35-16-27/h2-5,12-15,17H,6-11,16H2,1H3,(H,32,33)/t17-/m1/s1
InChIKeyNMTNGFIKUPZLBL-QGZVFWFLSA-N
MW524.45 g/mol
LogP6.47
Rot. Bonds5

About 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane

8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 171408849) has the molecular formula C27H27Cl2N5O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID171408849
Molecular FormulaC27H27Cl2N5O2
Molecular Weight524.45 g/mol
Exact Mass523.15
IUPAC Name8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCC5(CCOC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N5O2/c1-17(25-21(28)14-30-15-22(25)29)36-19-3-4-23-20(12-19)26(33-32-23)18-2-5-24(31-13-18)34-9-6-27(7-10-34)8-11-35-16-27/h2-5,12-15,17H,6-11,16H2,1H3,(H,32,33)/t17-/m1/s1
InChIKeyNMTNGFIKUPZLBL-QGZVFWFLSA-N
XLogP6.47
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane (CID 171408849) is 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCC5(CCOC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is NMTNGFIKUPZLBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2/c1-17(25-21(28)14-30-15-22(25)29)36-19-3-4-23-20(12-19)26(33-32-23)18-2-5-24(31-13-18)34-9-6-27(7-10-34)8-11-35-16-27/h2-5,12-15,17H,6-11,16H2,1H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane?
8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 524.45 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 171408849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).