9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H30N2O5 — CID 72852626

IUPAC9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cccc(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)c1O
InChIInChI=1S/C22H30N2O5/c1-28-18-6-2-5-17(20(18)26)21(27)23-11-9-22(10-12-23)8-7-19(25)24(15-22)14-16-4-3-13-29-16/h2,5-6,16,26H,3-4,7-15H2,1H3
InChIKeyIBMTZUGNBNCABZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.42
Rot. Bonds4

About 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72852626) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72852626
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cccc(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)c1O
InChIInChI=1S/C22H30N2O5/c1-28-18-6-2-5-17(20(18)26)21(27)23-11-9-22(10-12-23)8-7-19(25)24(15-22)14-16-4-3-13-29-16/h2,5-6,16,26H,3-4,7-15H2,1H3
InChIKeyIBMTZUGNBNCABZ-UHFFFAOYSA-N
XLogP2.42
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72852626) is 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is COc1cccc(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)c1O.
What is the InChIKey of 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is IBMTZUGNBNCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-28-18-6-2-5-17(20(18)26)21(27)23-11-9-22(10-12-23)8-7-19(25)24(15-22)14-16-4-3-13-29-16/h2,5-6,16,26H,3-4,7-15H2,1H3.
What are the key properties of 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72852626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).