N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide

C30H34N4O4S — CID 58365565

IUPACN-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCCN(C)C)cc2)s1
InChIInChI=1S/C30H34N4O4S/c1-18(2)17-23(35)25-27(22-7-6-14-31-26(22)29(37)32-15-16-33(4)5)34(30(38)28(25)36)21-11-9-20(10-12-21)24-13-8-19(3)39-24/h6-14,18,27,36H,15-17H2,1-5H3,(H,32,37)
InChIKeyNDSOOYCBWYFHJJ-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.93
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide

N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide (PubChem CID 58365565) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide
PubChem CID58365565
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCCN(C)C)cc2)s1
InChIInChI=1S/C30H34N4O4S/c1-18(2)17-23(35)25-27(22-7-6-14-31-26(22)29(37)32-15-16-33(4)5)34(30(38)28(25)36)21-11-9-20(10-12-21)24-13-8-19(3)39-24/h6-14,18,27,36H,15-17H2,1-5H3,(H,32,37)
InChIKeyNDSOOYCBWYFHJJ-UHFFFAOYSA-N
XLogP4.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide (CID 58365565) is N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide is Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3cccnc3C(=O)NCCN(C)C)cc2)s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide?
The InChIKey is NDSOOYCBWYFHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-18(2)17-23(35)25-27(22-7-6-14-31-26(22)29(37)32-15-16-33(4)5)34(30(38)28(25)36)21-11-9-20(10-12-21)24-13-8-19(3)39-24/h6-14,18,27,36H,15-17H2,1-5H3,(H,32,37).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide?
N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[4-hydroxy-3-(3-methylbutanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58365565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).