1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

C30H34ClN5O — CID 164621549

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCCCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O/c1-3-27-29(34-30(37)32-18-22-9-13-26(31)14-10-22)36-20-25(17-21(2)28(36)33-27)24-11-7-23(8-12-24)19-35-15-5-4-6-16-35/h7-14,17,20H,3-6,15-16,18-19H2,1-2H3,(H2,32,34,37)
InChIKeyDOKNFUHDJWMOPQ-UHFFFAOYSA-N
MW516.09 g/mol
LogP6.83
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164621549) has the molecular formula C30H34ClN5O and a molecular weight of 516.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164621549
Molecular FormulaC30H34ClN5O
Molecular Weight516.09 g/mol
Exact Mass515.25
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCCCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O/c1-3-27-29(34-30(37)32-18-22-9-13-26(31)14-10-22)36-20-25(17-21(2)28(36)33-27)24-11-7-23(8-12-24)19-35-15-5-4-6-16-35/h7-14,17,20H,3-6,15-16,18-19H2,1-2H3,(H2,32,34,37)
InChIKeyDOKNFUHDJWMOPQ-UHFFFAOYSA-N
XLogP6.83
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (CID 164621549) is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCCCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is DOKNFUHDJWMOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O/c1-3-27-29(34-30(37)32-18-22-9-13-26(31)14-10-22)36-20-25(17-21(2)28(36)33-27)24-11-7-23(8-12-24)19-35-15-5-4-6-16-35/h7-14,17,20H,3-6,15-16,18-19H2,1-2H3,(H2,32,34,37).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 516.09 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164621549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).