(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C23H29N3O2 — CID 3233638

IUPAC(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-28-21-4-2-20(3-5-21)22(27)26-16-10-23(11-17-26)8-14-25(15-9-23)18-19-6-12-24-13-7-19/h2-7,12-13H,8-11,14-18H2,1H3
InChIKeyROXKXLXZZWKWMK-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.61
Rot. Bonds4

About (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3233638) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID3233638
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1
InChIInChI=1S/C23H29N3O2/c1-28-21-4-2-20(3-5-21)22(27)26-16-10-23(11-17-26)8-14-25(15-9-23)18-19-6-12-24-13-7-19/h2-7,12-13H,8-11,14-18H2,1H3
InChIKeyROXKXLXZZWKWMK-UHFFFAOYSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3233638) is (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is COc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is ROXKXLXZZWKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-28-21-4-2-20(3-5-21)22(27)26-16-10-23(11-17-26)8-14-25(15-9-23)18-19-6-12-24-13-7-19/h2-7,12-13H,8-11,14-18H2,1H3.
What are the key properties of (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 379.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3233638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).