[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone

C26H33N3O2 — CID 44598819

IUPAC[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
SMILESC=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C26H33N3O2/c1-21(2)20-31-24-6-4-3-5-23(24)19-28-15-9-26(10-16-28)11-17-29(18-12-26)25(30)22-7-13-27-14-8-22/h3-8,13-14H,1,9-12,15-20H2,2H3
InChIKeyDHSWMQRDIKTONS-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.55
Rot. Bonds6

About [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone

[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone (PubChem CID 44598819) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
PubChem CID44598819
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone
SMILESC=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIInChI=1S/C26H33N3O2/c1-21(2)20-31-24-6-4-3-5-23(24)19-28-15-9-26(10-16-28)11-17-29(18-12-26)25(30)22-7-13-27-14-8-22/h3-8,13-14H,1,9-12,15-20H2,2H3
InChIKeyDHSWMQRDIKTONS-UHFFFAOYSA-N
XLogP4.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone (CID 44598819) is [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone is C=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2.
What is the InChIKey of [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is DHSWMQRDIKTONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-21(2)20-31-24-6-4-3-5-23(24)19-28-15-9-26(10-16-28)11-17-29(18-12-26)25(30)22-7-13-27-14-8-22/h3-8,13-14H,1,9-12,15-20H2,2H3.
What are the key properties of [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone?
[9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 419.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 44598819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).