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

C33H36ClN7O5S — CID 176517347

IUPACN-[3-[3-amino-5-[4-(1-aminoethyl)-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)(C(C)N)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C33H36ClN7O5S/c1-18(35)33(2)10-12-41(13-11-33)26-15-37-32(30(36)39-26)47-25-7-5-6-21(28(25)34)38-31(45)27-22(17-42)40(3)16-20(29(27)44)19-8-9-23(43)24(14-19)46-4/h5-9,14-16,18,43-44H,10-13,35H2,1-4H3,(H2,36,39)(H,38,45)
InChIKeyVCGGKCKGMSAKTF-UHFFFAOYSA-N
MW678.22 g/mol
LogP4.98
Rot. Bonds8

About N-[3-[3-amino-5-[4-(1-aminoethyl)-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-(1-aminoethyl)-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 176517347) has the molecular formula C33H36ClN7O5S and a molecular weight of 678.22 g/mol. Its IUPAC name is N-[3-[3-amino-5-[4-(1-aminoethyl)-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-(1-aminoethyl)-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 CID176517347
Molecular FormulaC33H36ClN7O5S
Molecular Weight678.22 g/mol
Exact Mass677.22
IUPAC NameN-[3-[3-amino-5-[4-(1-aminoethyl)-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)(C(C)N)CC5)nc4N)c3Cl)=C2O)ccc1O
InChIInChI=1S/C33H36ClN7O5S/c1-18(35)33(2)10-12-41(13-11-33)26-15-37-32(30(36)39-26)47-25-7-5-6-21(28(25)34)38-31(45)27-22(17-42)40(3)16-20(29(27)44)19-8-9-23(43)24(14-19)46-4/h5-9,14-16,18,43-44H,10-13,35H2,1-4H3,(H2,36,39)(H,38,45)
InChIKeyVCGGKCKGMSAKTF-UHFFFAOYSA-N
XLogP4.98
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.22
LogP ≤ 54.98
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-(1-aminoethyl)-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-(1-aminoethyl)-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 176517347) is N-[3-[3-amino-5-[4-(1-aminoethyl)-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-(1-aminoethyl)-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-(1-aminoethyl)-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)(C(C)N)CC5)nc4N)c3Cl)=C2O)ccc1O.
What is the InChIKey of N-[3-[3-amino-5-[4-(1-aminoethyl)-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 VCGGKCKGMSAKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O5S/c1-18(35)33(2)10-12-41(13-11-33)26-15-37-32(30(36)39-26)47-25-7-5-6-21(28(25)34)38-31(45)27-22(17-42)40(3)16-20(29(27)44)19-8-9-23(43)24(14-19)46-4/h5-9,14-16,18,43-44H,10-13,35H2,1-4H3,(H2,36,39)(H,38,45).
What are the key properties of N-[3-[3-amino-5-[4-(1-aminoethyl)-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-(1-aminoethyl)-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 678.22 g/mol, XLogP of 4.98, 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-(1-aminoethyl)-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 176517347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).