N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

C30H31ClN6O5S — CID 170561164

IUPACN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C30H31ClN6O5S/c1-30(32)9-11-37(12-10-30)23-14-34-24(15-33-23)43-22-6-4-5-19(26(22)31)35-28(40)25-27(39)18(16-36(2)29(25)41)17-7-8-20(38)21(13-17)42-3/h4-8,13-16,38-39H,9-12,32H2,1-3H3,(H,35,40)
InChIKeyAUVOXUZNOKMAFD-UHFFFAOYSA-N
MW623.14 g/mol
LogP4.64
Rot. Bonds7

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170561164) has the molecular formula C30H31ClN6O5S and a molecular weight of 623.14 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170561164
Molecular FormulaC30H31ClN6O5S
Molecular Weight623.14 g/mol
Exact Mass622.18
IUPAC NameN-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C30H31ClN6O5S/c1-30(32)9-11-37(12-10-30)23-14-34-24(15-33-23)43-22-6-4-5-19(26(22)31)35-28(40)25-27(39)18(16-36(2)29(25)41)17-7-8-20(38)21(13-17)42-3/h4-8,13-16,38-39H,9-12,32H2,1-3H3,(H,35,40)
InChIKeyAUVOXUZNOKMAFD-UHFFFAOYSA-N
XLogP4.64
TPSA155.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.14
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (CID 170561164) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)c2O)ccc1O.
What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is AUVOXUZNOKMAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O5S/c1-30(32)9-11-37(12-10-30)23-14-34-24(15-33-23)43-22-6-4-5-19(26(22)31)35-28(40)25-27(39)18(16-36(2)29(25)41)17-7-8-20(38)21(13-17)42-3/h4-8,13-16,38-39H,9-12,32H2,1-3H3,(H,35,40).
What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 623.14 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170561164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).