1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol

C26H28N2O2 — CID 167080652

IUPAC1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol
SMILESCC(C)OC1=CC=C(c2cnc3ccc(-c4ccc(C5(O)CCC5)cc4)cn23)CC1
InChIInChI=1S/C26H28N2O2/c1-18(2)30-23-11-6-20(7-12-23)24-16-27-25-13-8-21(17-28(24)25)19-4-9-22(10-5-19)26(29)14-3-15-26/h4-6,8-11,13,16-18,29H,3,7,12,14-15H2,1-2H3
InChIKeyWSANLUMFVAFCQR-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.86
Rot. Bonds5

About 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol

1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol (PubChem CID 167080652) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol
PubChem CID167080652
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol
SMILESCC(C)OC1=CC=C(c2cnc3ccc(-c4ccc(C5(O)CCC5)cc4)cn23)CC1
InChIInChI=1S/C26H28N2O2/c1-18(2)30-23-11-6-20(7-12-23)24-16-27-25-13-8-21(17-28(24)25)19-4-9-22(10-5-19)26(29)14-3-15-26/h4-6,8-11,13,16-18,29H,3,7,12,14-15H2,1-2H3
InChIKeyWSANLUMFVAFCQR-UHFFFAOYSA-N
XLogP5.86
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol (CID 167080652) is 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol is CC(C)OC1=CC=C(c2cnc3ccc(-c4ccc(C5(O)CCC5)cc4)cn23)CC1.
What is the InChIKey of 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol?
The InChIKey is WSANLUMFVAFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18(2)30-23-11-6-20(7-12-23)24-16-27-25-13-8-21(17-28(24)25)19-4-9-22(10-5-19)26(29)14-3-15-26/h4-6,8-11,13,16-18,29H,3,7,12,14-15H2,1-2H3.
What are the key properties of 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol?
1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol has a molecular weight of 400.52 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 167080652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).