[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

C33H31N5O3 — CID 71138206

IUPAC[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C33H31N5O3/c39-32(40)36-33(16-5-17-33)25-10-12-26(13-11-25)38-30(23-6-2-1-3-7-23)35-29-15-14-28(34-31(29)38)24-8-4-9-27(22-24)37-18-20-41-21-19-37/h1-4,6-15,22,36H,5,16-21H2,(H,39,40)
InChIKeyRVCHAXRSXNXYAP-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.24
Rot. Bonds6

About [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138206) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID71138206
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C33H31N5O3/c39-32(40)36-33(16-5-17-33)25-10-12-26(13-11-25)38-30(23-6-2-1-3-7-23)35-29-15-14-28(34-31(29)38)24-8-4-9-27(22-24)37-18-20-41-21-19-37/h1-4,6-15,22,36H,5,16-21H2,(H,39,40)
InChIKeyRVCHAXRSXNXYAP-UHFFFAOYSA-N
XLogP6.24
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (CID 71138206) is [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-n3c(-c4ccccc4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.
What is the InChIKey of [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is RVCHAXRSXNXYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c39-32(40)36-33(16-5-17-33)25-10-12-26(13-11-25)38-30(23-6-2-1-3-7-23)35-29-15-14-28(34-31(29)38)24-8-4-9-27(22-24)37-18-20-41-21-19-37/h1-4,6-15,22,36H,5,16-21H2,(H,39,40).
What are the key properties of [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 545.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(3-morpholin-4-ylphenyl)-2-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).