N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide

C43H58ClN7O6 — CID 176576822

IUPACN-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCOCCC(=O)N3CCN(CCCc4ccc(Cl)cc4)CC3)c(NC(=O)CNCC3CCN(C)C(=O)C3)c2)c1
InChIInChI=1S/C43H58ClN7O6/c1-3-32-6-4-8-35(26-32)36-28-38(48-39(52)31-45-29-34-13-17-49(2)41(54)27-34)42(47-30-36)43(55)46-15-23-57-25-24-56-22-14-40(53)51-20-18-50(19-21-51)16-5-7-33-9-11-37(44)12-10-33/h4,6,8-12,26,28,30,34,45H,3,5,7,13-25,27,29,31H2,1-2H3,(H,46,55)(H,48,52)
InChIKeySQXZPSHGFXIPBR-UHFFFAOYSA-N
MW804.43 g/mol
LogP4.29
Rot. Bonds21

About N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide

N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide (PubChem CID 176576822) has the molecular formula C43H58ClN7O6 and a molecular weight of 804.43 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide
PubChem CID176576822
Molecular FormulaC43H58ClN7O6
Molecular Weight804.43 g/mol
Exact Mass803.41
IUPAC NameN-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCOCCC(=O)N3CCN(CCCc4ccc(Cl)cc4)CC3)c(NC(=O)CNCC3CCN(C)C(=O)C3)c2)c1
InChIInChI=1S/C43H58ClN7O6/c1-3-32-6-4-8-35(26-32)36-28-38(48-39(52)31-45-29-34-13-17-49(2)41(54)27-34)42(47-30-36)43(55)46-15-23-57-25-24-56-22-14-40(53)51-20-18-50(19-21-51)16-5-7-33-9-11-37(44)12-10-33/h4,6,8-12,26,28,30,34,45H,3,5,7,13-25,27,29,31H2,1-2H3,(H,46,55)(H,48,52)
InChIKeySQXZPSHGFXIPBR-UHFFFAOYSA-N
XLogP4.29
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.43
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide (CID 176576822) is N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide is CCc1cccc(-c2cnc(C(=O)NCCOCCOCCC(=O)N3CCN(CCCc4ccc(Cl)cc4)CC3)c(NC(=O)CNCC3CCN(C)C(=O)C3)c2)c1.
What is the InChIKey of N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide?
The InChIKey is SQXZPSHGFXIPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58ClN7O6/c1-3-32-6-4-8-35(26-32)36-28-38(48-39(52)31-45-29-34-13-17-49(2)41(54)27-34)42(47-30-36)43(55)46-15-23-57-25-24-56-22-14-40(53)51-20-18-50(19-21-51)16-5-7-33-9-11-37(44)12-10-33/h4,6,8-12,26,28,30,34,45H,3,5,7,13-25,27,29,31H2,1-2H3,(H,46,55)(H,48,52).
What are the key properties of N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide?
N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide has a molecular weight of 804.43 g/mol, XLogP of 4.29, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 176576822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).