9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H30N2O5 — CID 97130188

IUPAC9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1coc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1=O
InChIInChI=1S/C21H30N2O5/c1-26-19-14-28-17(11-18(19)24)12-22-8-6-21(7-9-22)5-4-20(25)23(15-21)13-16-3-2-10-27-16/h11,14,16H,2-10,12-13,15H2,1H3/t16-/m0/s1
InChIKeyLZLBNQBPUVNBAB-INIZCTEOSA-N
MW390.48 g/mol
LogP2.03
Rot. Bonds5

About 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97130188) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97130188
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1coc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1=O
InChIInChI=1S/C21H30N2O5/c1-26-19-14-28-17(11-18(19)24)12-22-8-6-21(7-9-22)5-4-20(25)23(15-21)13-16-3-2-10-27-16/h11,14,16H,2-10,12-13,15H2,1H3/t16-/m0/s1
InChIKeyLZLBNQBPUVNBAB-INIZCTEOSA-N
XLogP2.03
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97130188) is 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is COc1coc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1=O.
What is the InChIKey of 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LZLBNQBPUVNBAB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-19-14-28-17(11-18(19)24)12-22-8-6-21(7-9-22)5-4-20(25)23(15-21)13-16-3-2-10-27-16/h11,14,16H,2-10,12-13,15H2,1H3/t16-/m0/s1.
What are the key properties of 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 390.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methoxy-4-oxopyran-2-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97130188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).