1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C18H23ClN4O — CID 121326149

IUPAC1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CCN(c1cc(Cl)cc3[nH]ncc13)CC2
InChIInChI=1S/C18H23ClN4O/c1-13(24)22-6-2-18(3-7-22)4-8-23(9-5-18)17-11-14(19)10-16-15(17)12-20-21-16/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyUGNIDCHDKIUQKV-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.45
Rot. Bonds1

About 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 121326149) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID121326149
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CCN(c1cc(Cl)cc3[nH]ncc13)CC2
InChIInChI=1S/C18H23ClN4O/c1-13(24)22-6-2-18(3-7-22)4-8-23(9-5-18)17-11-14(19)10-16-15(17)12-20-21-16/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyUGNIDCHDKIUQKV-UHFFFAOYSA-N
XLogP3.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 121326149) is 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CC1)CCN(c1cc(Cl)cc3[nH]ncc13)CC2.
What is the InChIKey of 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is UGNIDCHDKIUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13(24)22-6-2-18(3-7-22)4-8-23(9-5-18)17-11-14(19)10-16-15(17)12-20-21-16/h10-12H,2-9H2,1H3,(H,20,21).
What are the key properties of 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 346.86 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 121326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).