4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide

C35H35N5O4 — CID 121249740

IUPAC4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)cc1
InChIInChI=1S/C35H35N5O4/c1-35(2,3)25-13-11-23(12-14-25)33(42)37-29-6-4-5-26(28(29)21-41)27-15-16-36-32-30(27)38-31(39-32)22-7-9-24(10-8-22)34(43)40-17-19-44-20-18-40/h4-16,41H,17-21H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyALJLWLTUDCGASO-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.81
Rot. Bonds6

About 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide

4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide (PubChem CID 121249740) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide
PubChem CID121249740
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC Name4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)cc1
InChIInChI=1S/C35H35N5O4/c1-35(2,3)25-13-11-23(12-14-25)33(42)37-29-6-4-5-26(28(29)21-41)27-15-16-36-32-30(27)38-31(39-32)22-7-9-24(10-8-22)34(43)40-17-19-44-20-18-40/h4-16,41H,17-21H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyALJLWLTUDCGASO-UHFFFAOYSA-N
XLogP5.81
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide (CID 121249740) is 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide?
The InChIKey is ALJLWLTUDCGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-35(2,3)25-13-11-23(12-14-25)33(42)37-29-6-4-5-26(28(29)21-41)27-15-16-36-32-30(27)38-31(39-32)22-7-9-24(10-8-22)34(43)40-17-19-44-20-18-40/h4-16,41H,17-21H2,1-3H3,(H,37,42)(H,36,38,39).
What are the key properties of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide?
4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]benzamide is sourced from PubChem (CID 121249740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).