1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one

C34H30N6O4 — CID 121249688

IUPAC1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one
SMILESCc1ccc(-n2ccn(-c3cccc(-c4ccnc5nc(-c6ccc(C(=O)N7CCOCC7)cc6)[nH]c45)c3CO)c2=O)cc1
InChIInChI=1S/C34H30N6O4/c1-22-5-11-25(12-6-22)39-15-16-40(34(39)43)29-4-2-3-26(28(29)21-41)27-13-14-35-32-30(27)36-31(37-32)23-7-9-24(10-8-23)33(42)38-17-19-44-20-18-38/h2-16,41H,17-21H2,1H3,(H,35,36,37)
InChIKeyUXAKVRPFMSCZCN-UHFFFAOYSA-N
MW586.65 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one

1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one (PubChem CID 121249688) has the molecular formula C34H30N6O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one
PubChem CID121249688
Molecular FormulaC34H30N6O4
Molecular Weight586.65 g/mol
Exact Mass586.23
IUPAC Name1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one
SMILESCc1ccc(-n2ccn(-c3cccc(-c4ccnc5nc(-c6ccc(C(=O)N7CCOCC7)cc6)[nH]c45)c3CO)c2=O)cc1
InChIInChI=1S/C34H30N6O4/c1-22-5-11-25(12-6-22)39-15-16-40(34(39)43)29-4-2-3-26(28(29)21-41)27-13-14-35-32-30(27)36-31(37-32)23-7-9-24(10-8-23)33(42)38-17-19-44-20-18-38/h2-16,41H,17-21H2,1H3,(H,35,36,37)
InChIKeyUXAKVRPFMSCZCN-UHFFFAOYSA-N
XLogP4.51
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one?
The IUPAC name of 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one (CID 121249688) is 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one is Cc1ccc(-n2ccn(-c3cccc(-c4ccnc5nc(-c6ccc(C(=O)N7CCOCC7)cc6)[nH]c45)c3CO)c2=O)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one?
The InChIKey is UXAKVRPFMSCZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O4/c1-22-5-11-25(12-6-22)39-15-16-40(34(39)43)29-4-2-3-26(28(29)21-41)27-13-14-35-32-30(27)36-31(37-32)23-7-9-24(10-8-23)33(42)38-17-19-44-20-18-38/h2-16,41H,17-21H2,1H3,(H,35,36,37).
What are the key properties of 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one?
1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one has a molecular weight of 586.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one is sourced from PubChem (CID 121249688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).