3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C31H36N4O6 — CID 15951298

IUPAC3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(CN2CCC3(CC2)C(=O)N(Cc2cc(OC)cc(OC)c2)C(=O)N3Cc2ccncc2)cc(OC)c1
InChIInChI=1S/C31H36N4O6/c1-38-25-13-23(14-26(17-25)39-2)19-33-11-7-31(8-12-33)29(36)34(20-24-15-27(40-3)18-28(16-24)41-4)30(37)35(31)21-22-5-9-32-10-6-22/h5-6,9-10,13-18H,7-8,11-12,19-21H2,1-4H3
InChIKeyKCDVRPADUYTNCE-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.12
Rot. Bonds10

About 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 15951298) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID15951298
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(CN2CCC3(CC2)C(=O)N(Cc2cc(OC)cc(OC)c2)C(=O)N3Cc2ccncc2)cc(OC)c1
InChIInChI=1S/C31H36N4O6/c1-38-25-13-23(14-26(17-25)39-2)19-33-11-7-31(8-12-33)29(36)34(20-24-15-27(40-3)18-28(16-24)41-4)30(37)35(31)21-22-5-9-32-10-6-22/h5-6,9-10,13-18H,7-8,11-12,19-21H2,1-4H3
InChIKeyKCDVRPADUYTNCE-UHFFFAOYSA-N
XLogP4.12
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 15951298) is 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cc(CN2CCC3(CC2)C(=O)N(Cc2cc(OC)cc(OC)c2)C(=O)N3Cc2ccncc2)cc(OC)c1.
What is the InChIKey of 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KCDVRPADUYTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-38-25-13-23(14-26(17-25)39-2)19-33-11-7-31(8-12-33)29(36)34(20-24-15-27(40-3)18-28(16-24)41-4)30(37)35(31)21-22-5-9-32-10-6-22/h5-6,9-10,13-18H,7-8,11-12,19-21H2,1-4H3.
What are the key properties of 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 560.65 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[(3,5-dimethoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 15951298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).