9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H25Cl2N3O2 — CID 97195441

IUPAC9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(c3ncc(Cl)cc3Cl)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H25Cl2N3O2/c20-14-10-16(21)18(22-11-14)23-7-5-19(6-8-23)4-3-17(25)24(13-19)12-15-2-1-9-26-15/h10-11,15H,1-9,12-13H2/t15-/m0/s1
InChIKeyXMSALMVFBFKBAJ-HNNXBMFYSA-N
MW398.33 g/mol
LogP3.78
Rot. Bonds3

About 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97195441) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97195441
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(c3ncc(Cl)cc3Cl)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H25Cl2N3O2/c20-14-10-16(21)18(22-11-14)23-7-5-19(6-8-23)4-3-17(25)24(13-19)12-15-2-1-9-26-15/h10-11,15H,1-9,12-13H2/t15-/m0/s1
InChIKeyXMSALMVFBFKBAJ-HNNXBMFYSA-N
XLogP3.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97195441) is 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(c3ncc(Cl)cc3Cl)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XMSALMVFBFKBAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2/c20-14-10-16(21)18(22-11-14)23-7-5-19(6-8-23)4-3-17(25)24(13-19)12-15-2-1-9-26-15/h10-11,15H,1-9,12-13H2/t15-/m0/s1.
What are the key properties of 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).