N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide

C27H52N8O2 — CID 135173483

IUPACN-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(CN2CCN(C)CC2)C(C2CC(N3CCN(C)CC3)CCN2CC(=O)NC)C1
InChIInChI=1S/C27H52N8O2/c1-28-26(36)20-33-7-5-22(18-32-13-9-30(3)10-14-32)24(19-33)25-17-23(34-15-11-31(4)12-16-34)6-8-35(25)21-27(37)29-2/h22-25H,5-21H2,1-4H3,(H,28,36)(H,29,37)
InChIKeyZTYBARQJAGMJMH-UHFFFAOYSA-N
MW520.77 g/mol
LogP-1.26
Rot. Bonds8

About N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide

N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide (PubChem CID 135173483) has the molecular formula C27H52N8O2 and a molecular weight of 520.77 g/mol. Its IUPAC name is N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
PubChem CID135173483
Molecular FormulaC27H52N8O2
Molecular Weight520.77 g/mol
Exact Mass520.42
IUPAC NameN-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(CN2CCN(C)CC2)C(C2CC(N3CCN(C)CC3)CCN2CC(=O)NC)C1
InChIInChI=1S/C27H52N8O2/c1-28-26(36)20-33-7-5-22(18-32-13-9-30(3)10-14-32)24(19-33)25-17-23(34-15-11-31(4)12-16-34)6-8-35(25)21-27(37)29-2/h22-25H,5-21H2,1-4H3,(H,28,36)(H,29,37)
InChIKeyZTYBARQJAGMJMH-UHFFFAOYSA-N
XLogP-1.26
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.77
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide (CID 135173483) is N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide is CNC(=O)CN1CCC(CN2CCN(C)CC2)C(C2CC(N3CCN(C)CC3)CCN2CC(=O)NC)C1.
What is the InChIKey of N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide?
The InChIKey is ZTYBARQJAGMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N8O2/c1-28-26(36)20-33-7-5-22(18-32-13-9-30(3)10-14-32)24(19-33)25-17-23(34-15-11-31(4)12-16-34)6-8-35(25)21-27(37)29-2/h22-25H,5-21H2,1-4H3,(H,28,36)(H,29,37).
What are the key properties of N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide?
N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide has a molecular weight of 520.77 g/mol, XLogP of -1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[1-[2-(methylamino)-2-oxoethyl]-4-(4-methylpiperazin-1-yl)piperidin-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 135173483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).