1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

C27H36N6O3 — CID 155513434

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3cccnc3)CC2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-21-17-29-20-32(21)13-5-12-30-27(34)33(24-7-8-25(35-2)26(16-24)36-3)23-9-14-31(15-10-23)19-22-6-4-11-28-18-22/h4,6-8,11,16-18,20,23H,5,9-10,12-15,19H2,1-3H3,(H,30,34)
InChIKeyUJGKZDGNSIYVOY-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.87
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 155513434) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
PubChem CID155513434
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3cccnc3)CC2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-21-17-29-20-32(21)13-5-12-30-27(34)33(24-7-8-25(35-2)26(16-24)36-3)23-9-14-31(15-10-23)19-22-6-4-11-28-18-22/h4,6-8,11,16-18,20,23H,5,9-10,12-15,19H2,1-3H3,(H,30,34)
InChIKeyUJGKZDGNSIYVOY-UHFFFAOYSA-N
XLogP3.87
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea (CID 155513434) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3cccnc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
The InChIKey is UJGKZDGNSIYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-21-17-29-20-32(21)13-5-12-30-27(34)33(24-7-8-25(35-2)26(16-24)36-3)23-9-14-31(15-10-23)19-22-6-4-11-28-18-22/h4,6-8,11,16-18,20,23H,5,9-10,12-15,19H2,1-3H3,(H,30,34).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 492.62 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 155513434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).