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

C32H34ClN7O5S — CID 176517339

IUPACN-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(CN)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C32H34ClN7O5S/c1-32(17-34)9-11-40(12-10-32)25-14-36-31(29(35)38-25)46-24-6-4-5-20(27(24)33)37-30(44)26-21(16-41)39(2)15-19(28(26)43)18-7-8-22(42)23(13-18)45-3/h4-8,13-15,42-43H,9-12,17,34H2,1-3H3,(H2,35,38)(H,37,44)
InChIKeyKLDNWMUUKJUATA-UHFFFAOYSA-N
MW664.19 g/mol
LogP4.60
Rot. Bonds8

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

N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176517339) has the molecular formula C32H34ClN7O5S and a molecular weight of 664.19 g/mol. Its IUPAC name is N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
PubChem CID176517339
Molecular FormulaC32H34ClN7O5S
Molecular Weight664.19 g/mol
Exact Mass663.20
IUPAC NameN-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(CN)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C32H34ClN7O5S/c1-32(17-34)9-11-40(12-10-32)25-14-36-31(29(35)38-25)46-24-6-4-5-20(27(24)33)37-30(44)26-21(16-41)39(2)15-19(28(26)43)18-7-8-22(42)23(13-18)45-3/h4-8,13-15,42-43H,9-12,17,34H2,1-3H3,(H2,35,38)(H,37,44)
InChIKeyKLDNWMUUKJUATA-UHFFFAOYSA-N
XLogP4.60
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.19
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176517339) is N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is COc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC(C)(CN)CC5)nc4N)c3Cl)=C2O)ccc1O.
What is the InChIKey of N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The InChIKey is KLDNWMUUKJUATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O5S/c1-32(17-34)9-11-40(12-10-32)25-14-36-31(29(35)38-25)46-24-6-4-5-20(27(24)33)37-30(44)26-21(16-41)39(2)15-19(28(26)43)18-7-8-22(42)23(13-18)45-3/h4-8,13-15,42-43H,9-12,17,34H2,1-3H3,(H2,35,38)(H,37,44).
What are the key properties of N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 664.19 g/mol, XLogP of 4.60, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).