9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one

C25H28N2O4 — CID 126741107

IUPAC9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)C=C(c2ccncc2)O3)ccc1OC(C)C
InChIInChI=1S/C25H28N2O4/c1-17(2)30-22-5-4-20(14-18(22)3)24(29)27-12-8-25(9-13-27)16-21(28)15-23(31-25)19-6-10-26-11-7-19/h4-7,10-11,14-15,17H,8-9,12-13,16H2,1-3H3
InChIKeyGKICLRHLHBGWOY-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.18
Rot. Bonds4

About 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one

9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one (PubChem CID 126741107) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one
PubChem CID126741107
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)C=C(c2ccncc2)O3)ccc1OC(C)C
InChIInChI=1S/C25H28N2O4/c1-17(2)30-22-5-4-20(14-18(22)3)24(29)27-12-8-25(9-13-27)16-21(28)15-23(31-25)19-6-10-26-11-7-19/h4-7,10-11,14-15,17H,8-9,12-13,16H2,1-3H3
InChIKeyGKICLRHLHBGWOY-UHFFFAOYSA-N
XLogP4.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one (CID 126741107) is 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one is Cc1cc(C(=O)N2CCC3(CC2)CC(=O)C=C(c2ccncc2)O3)ccc1OC(C)C.
What is the InChIKey of 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one?
The InChIKey is GKICLRHLHBGWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(2)30-22-5-4-20(14-18(22)3)24(29)27-12-8-25(9-13-27)16-21(28)15-23(31-25)19-6-10-26-11-7-19/h4-7,10-11,14-15,17H,8-9,12-13,16H2,1-3H3.
What are the key properties of 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one?
9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one has a molecular weight of 420.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-4-propan-2-yloxybenzoyl)-2-pyridin-4-yl-1-oxa-9-azaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 126741107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).