2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H28N4O2 — CID 97124766

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ncccn3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H28N4O2/c24-18-4-5-19(15-23(18)13-16-3-1-12-25-16)6-10-22(11-7-19)14-17-20-8-2-9-21-17/h2,8-9,16H,1,3-7,10-15H2/t16-/m0/s1
InChIKeyPZBKOKKWFRXLKH-INIZCTEOSA-N
MW344.46 g/mol
LogP1.86
Rot. Bonds4

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97124766) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97124766
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ncccn3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H28N4O2/c24-18-4-5-19(15-23(18)13-16-3-1-12-25-16)6-10-22(11-7-19)14-17-20-8-2-9-21-17/h2,8-9,16H,1,3-7,10-15H2/t16-/m0/s1
InChIKeyPZBKOKKWFRXLKH-INIZCTEOSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97124766) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3ncccn3)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PZBKOKKWFRXLKH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18-4-5-19(15-23(18)13-16-3-1-12-25-16)6-10-22(11-7-19)14-17-20-8-2-9-21-17/h2,8-9,16H,1,3-7,10-15H2/t16-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 344.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97124766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).