N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide

C27H25N3O4 — CID 146575710

IUPACN-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide
SMILESC=CC(=O)c1cn(-c2cc(NC(=O)CC)ccc2Oc2c(C)cccc2C)c2cc[nH]c2c1=O
InChIInChI=1S/C27H25N3O4/c1-5-22(31)19-15-30(20-12-13-28-25(20)26(19)33)21-14-18(29-24(32)6-2)10-11-23(21)34-27-16(3)8-7-9-17(27)4/h5,7-15,28H,1,6H2,2-4H3,(H,29,32)
InChIKeyUKJNHKHRJNJVKJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.45
Rot. Bonds7

About N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide

N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide (PubChem CID 146575710) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide
PubChem CID146575710
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide
SMILESC=CC(=O)c1cn(-c2cc(NC(=O)CC)ccc2Oc2c(C)cccc2C)c2cc[nH]c2c1=O
InChIInChI=1S/C27H25N3O4/c1-5-22(31)19-15-30(20-12-13-28-25(20)26(19)33)21-14-18(29-24(32)6-2)10-11-23(21)34-27-16(3)8-7-9-17(27)4/h5,7-15,28H,1,6H2,2-4H3,(H,29,32)
InChIKeyUKJNHKHRJNJVKJ-UHFFFAOYSA-N
XLogP5.45
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]acetamide
CID 146525084
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188255
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
2-methyl-N-[2-methyl-5-(propanoylamino)phenyl]-1H-pyrrole-3-carboxamide
CID 131914713
N-[5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761130
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-(3-methyl-4-propoxyphenyl)propanamide
CID 130460979
1-[2-methyl-5-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690553
N-[5-[[2-(3-acetamidoanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54831751

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide?
The IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide (CID 146575710) is N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide is C=CC(=O)c1cn(-c2cc(NC(=O)CC)ccc2Oc2c(C)cccc2C)c2cc[nH]c2c1=O.
What is the InChIKey of N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide?
The InChIKey is UKJNHKHRJNJVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-5-22(31)19-15-30(20-12-13-28-25(20)26(19)33)21-14-18(29-24(32)6-2)10-11-23(21)34-27-16(3)8-7-9-17(27)4/h5,7-15,28H,1,6H2,2-4H3,(H,29,32).
What are the key properties of N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide?
N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide has a molecular weight of 455.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenoxy)-3-(7-oxo-6-prop-2-enoyl-1H-pyrrolo[3,2-b]pyridin-4-yl)phenyl]propanamide is sourced from PubChem (CID 146575710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).