2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C30H29N3O5 — CID 71695671

IUPAC2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc6c(c5)OCO6)cn4c3)cc2)CC1
InChIInChI=1S/C30H29N3O5/c34-29(35)14-19-1-4-21(5-2-19)22-6-8-23(9-7-22)24-10-12-28-32-25(17-33(28)16-24)30(36)31-15-20-3-11-26-27(13-20)38-18-37-26/h3,6-13,16-17,19,21H,1-2,4-5,14-15,18H2,(H,31,36)(H,34,35)
InChIKeyYDCPHAKIQZCMFS-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.41
Rot. Bonds7

About 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71695671) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71695671
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc6c(c5)OCO6)cn4c3)cc2)CC1
InChIInChI=1S/C30H29N3O5/c34-29(35)14-19-1-4-21(5-2-19)22-6-8-23(9-7-22)24-10-12-28-32-25(17-33(28)16-24)30(36)31-15-20-3-11-26-27(13-20)38-18-37-26/h3,6-13,16-17,19,21H,1-2,4-5,14-15,18H2,(H,31,36)(H,34,35)
InChIKeyYDCPHAKIQZCMFS-UHFFFAOYSA-N
XLogP5.41
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71695671) is 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc6c(c5)OCO6)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is YDCPHAKIQZCMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c34-29(35)14-19-1-4-21(5-2-19)22-6-8-23(9-7-22)24-10-12-28-32-25(17-33(28)16-24)30(36)31-15-20-3-11-26-27(13-20)38-18-37-26/h3,6-13,16-17,19,21H,1-2,4-5,14-15,18H2,(H,31,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 511.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71695671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).