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

C31H33ClN6O5S — CID 170561138

IUPACN-[3-[5-[4-(aminomethyl)-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)(CN)CC5)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C31H33ClN6O5S/c1-31(17-33)9-11-38(12-10-31)24-14-35-25(15-34-24)44-23-6-4-5-20(27(23)32)36-29(41)26-28(40)19(16-37(2)30(26)42)18-7-8-21(39)22(13-18)43-3/h4-8,13-16,39-40H,9-12,17,33H2,1-3H3,(H,36,41)
InChIKeyXTQHMQZWELVGCV-UHFFFAOYSA-N
MW637.16 g/mol
LogP4.88
Rot. Bonds8

About N-[3-[5-[4-(aminomethyl)-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-(aminomethyl)-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 170561138) has the molecular formula C31H33ClN6O5S and a molecular weight of 637.16 g/mol. Its IUPAC name is N-[3-[5-[4-(aminomethyl)-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-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170561138
Molecular FormulaC31H33ClN6O5S
Molecular Weight637.16 g/mol
Exact Mass636.19
IUPAC NameN-[3-[5-[4-(aminomethyl)-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)(CN)CC5)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C31H33ClN6O5S/c1-31(17-33)9-11-38(12-10-31)24-14-35-25(15-34-24)44-23-6-4-5-20(27(23)32)36-29(41)26-28(40)19(16-37(2)30(26)42)18-7-8-21(39)22(13-18)43-3/h4-8,13-16,39-40H,9-12,17,33H2,1-3H3,(H,36,41)
InChIKeyXTQHMQZWELVGCV-UHFFFAOYSA-N
XLogP4.88
TPSA155.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(aminomethyl)-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-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (CID 170561138) is N-[3-[5-[4-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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)(CN)CC5)cn4)c3Cl)c2O)ccc1O.
What is the InChIKey of N-[3-[5-[4-(aminomethyl)-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 XTQHMQZWELVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5S/c1-31(17-33)9-11-38(12-10-31)24-14-35-25(15-34-24)44-23-6-4-5-20(27(23)32)36-29(41)26-28(40)19(16-37(2)30(26)42)18-7-8-21(39)22(13-18)43-3/h4-8,13-16,39-40H,9-12,17,33H2,1-3H3,(H,36,41).
What are the key properties of N-[3-[5-[4-(aminomethyl)-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-(aminomethyl)-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 637.16 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-(aminomethyl)-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 170561138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).