(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

C21H25N3O2 — CID 97450942

IUPAC(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccn2)CCO3)cc1
InChIInChI=1S/C21H25N3O2/c1-17-5-7-18(8-6-17)20(25)23-12-9-21(10-13-23)16-24(14-15-26-21)19-4-2-3-11-22-19/h2-8,11H,9-10,12-16H2,1H3
InChIKeyTVQKKKBWGGZUEN-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.90
Rot. Bonds2

About (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone

(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 97450942) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
PubChem CID97450942
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccn2)CCO3)cc1
InChIInChI=1S/C21H25N3O2/c1-17-5-7-18(8-6-17)20(25)23-12-9-21(10-13-23)16-24(14-15-26-21)19-4-2-3-11-22-19/h2-8,11H,9-10,12-16H2,1H3
InChIKeyTVQKKKBWGGZUEN-UHFFFAOYSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone (CID 97450942) is (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccn2)CCO3)cc1.
What is the InChIKey of (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is TVQKKKBWGGZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-5-7-18(8-6-17)20(25)23-12-9-21(10-13-23)16-24(14-15-26-21)19-4-2-3-11-22-19/h2-8,11H,9-10,12-16H2,1H3.
What are the key properties of (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone?
(4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 97450942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).