(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide

C24H26N4O3 — CID 97442604

IUPAC(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2Cc3c(ncn3C(C)C)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)28-15-25-22-21(28)13-20(23(29)26-18-10-7-11-19(12-18)31-3)24(30)27(22)14-17-8-5-4-6-9-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyPGHALNFRFJSUIX-FQEVSTJZSA-N
MW418.50 g/mol
LogP3.82
Rot. Bonds6

About (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide

(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 97442604) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID97442604
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2Cc3c(ncn3C(C)C)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)28-15-25-22-21(28)13-20(23(29)26-18-10-7-11-19(12-18)31-3)24(30)27(22)14-17-8-5-4-6-9-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyPGHALNFRFJSUIX-FQEVSTJZSA-N
XLogP3.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide (CID 97442604) is (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide is COc1cccc(NC(=O)[C@@H]2Cc3c(ncn3C(C)C)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is PGHALNFRFJSUIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(2)28-15-25-22-21(28)13-20(23(29)26-18-10-7-11-19(12-18)31-3)24(30)27(22)14-17-8-5-4-6-9-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide?
(6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-benzyl-N-(3-methoxyphenyl)-5-oxo-1-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 97442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).