1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea

C30H34ClN5O3 — CID 164616908

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCOc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCC(O)CC5)cc4)cn23)cc1Cl
InChIInChI=1S/C30H34ClN5O3/c1-19-14-24(23-7-4-21(5-8-23)17-35-12-10-25(37)11-13-35)18-36-28(19)33-20(2)29(36)34-30(38)32-16-22-6-9-27(39-3)26(31)15-22/h4-9,14-15,18,25,37H,10-13,16-17H2,1-3H3,(H2,32,34,38)
InChIKeyCCBBPIWHOVIJME-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.56
Rot. Bonds7

About 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164616908) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164616908
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCOc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCC(O)CC5)cc4)cn23)cc1Cl
InChIInChI=1S/C30H34ClN5O3/c1-19-14-24(23-7-4-21(5-8-23)17-35-12-10-25(37)11-13-35)18-36-28(19)33-20(2)29(36)34-30(38)32-16-22-6-9-27(39-3)26(31)15-22/h4-9,14-15,18,25,37H,10-13,16-17H2,1-3H3,(H2,32,34,38)
InChIKeyCCBBPIWHOVIJME-UHFFFAOYSA-N
XLogP5.56
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea (CID 164616908) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea is COc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCC(O)CC5)cc4)cn23)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is CCBBPIWHOVIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-19-14-24(23-7-4-21(5-8-23)17-35-12-10-25(37)11-13-35)18-36-28(19)33-20(2)29(36)34-30(38)32-16-22-6-9-27(39-3)26(31)15-22/h4-9,14-15,18,25,37H,10-13,16-17H2,1-3H3,(H2,32,34,38).
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 548.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164616908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).