N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide

C45H84N10O3 — CID 146332048

IUPACN-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(N2CC[C@H](C)CC2C2CN(CCC3CCN(CC(=O)NC)CC3C3C[C@H](C)CCN3CCN3CCN(CC(=O)NC)CC3)CC[C@H]2C)CC1
InChIInChI=1S/C45H84N10O3/c1-34-7-19-54(26-25-49-21-23-52(24-22-49)32-44(57)47-5)41(27-34)40-30-53(33-45(58)48-6)16-11-37(40)10-15-50-14-9-36(3)39(29-50)42-28-35(2)8-20-55(42)38-12-17-51(18-13-38)31-43(56)46-4/h34-42H,7-33H2,1-6H3,(H,46,56)(H,47,57)(H,48,58)/t34-,35+,36-,37?,39?,40?,41?,42?/m1/s1
InChIKeyWDOSLNJFYLITBN-OWIZOZOSSA-N
MW813.23 g/mol
LogP1.79
Rot. Bonds15

About N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide

N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide (PubChem CID 146332048) has the molecular formula C45H84N10O3 and a molecular weight of 813.23 g/mol. Its IUPAC name is N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide
PubChem CID146332048
Molecular FormulaC45H84N10O3
Molecular Weight813.23 g/mol
Exact Mass812.67
IUPAC NameN-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide
SMILESCNC(=O)CN1CCC(N2CC[C@H](C)CC2C2CN(CCC3CCN(CC(=O)NC)CC3C3C[C@H](C)CCN3CCN3CCN(CC(=O)NC)CC3)CC[C@H]2C)CC1
InChIInChI=1S/C45H84N10O3/c1-34-7-19-54(26-25-49-21-23-52(24-22-49)32-44(57)47-5)41(27-34)40-30-53(33-45(58)48-6)16-11-37(40)10-15-50-14-9-36(3)39(29-50)42-28-35(2)8-20-55(42)38-12-17-51(18-13-38)31-43(56)46-4/h34-42H,7-33H2,1-6H3,(H,46,56)(H,47,57)(H,48,58)/t34-,35+,36-,37?,39?,40?,41?,42?/m1/s1
InChIKeyWDOSLNJFYLITBN-OWIZOZOSSA-N
XLogP1.79
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.23
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide (CID 146332048) is N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide is CNC(=O)CN1CCC(N2CC[C@H](C)CC2C2CN(CCC3CCN(CC(=O)NC)CC3C3C[C@H](C)CCN3CCN3CCN(CC(=O)NC)CC3)CC[C@H]2C)CC1.
What is the InChIKey of N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide?
The InChIKey is WDOSLNJFYLITBN-OWIZOZOSSA-N. The full InChI is InChI=1S/C45H84N10O3/c1-34-7-19-54(26-25-49-21-23-52(24-22-49)32-44(57)47-5)41(27-34)40-30-53(33-45(58)48-6)16-11-37(40)10-15-50-14-9-36(3)39(29-50)42-28-35(2)8-20-55(42)38-12-17-51(18-13-38)31-43(56)46-4/h34-42H,7-33H2,1-6H3,(H,46,56)(H,47,57)(H,48,58)/t34-,35+,36-,37?,39?,40?,41?,42?/m1/s1.
What are the key properties of N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide?
N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide has a molecular weight of 813.23 g/mol, XLogP of 1.79, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 146332048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).