(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one

C28H38N4O5 — CID 26321255

IUPAC(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1
InChIInChI=1S/C28H38N4O5/c1-30(20-22-7-10-27(33)29-22)19-21-5-4-6-24(17-21)37-16-15-31-11-13-32(14-12-31)28(34)25-9-8-23(35-2)18-26(25)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyWLDBTEVZQPNWGY-QFIPXVFZSA-N
MW510.64 g/mol
LogP2.25
Rot. Bonds11

About (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 26321255) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID26321255
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCOc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1
InChIInChI=1S/C28H38N4O5/c1-30(20-22-7-10-27(33)29-22)19-21-5-4-6-24(17-21)37-16-15-31-11-13-32(14-12-31)28(34)25-9-8-23(35-2)18-26(25)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,29,33)/t22-/m0/s1
InChIKeyWLDBTEVZQPNWGY-QFIPXVFZSA-N
XLogP2.25
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[methyl-[[3-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45243902
(5R)-5-[[[3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26350854
5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45169389
3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 45186412
5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45241227
5-[[[3-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45208139
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CID 74498971
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
1-[4-[2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 68857180
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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 26321255) is (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is COc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1.
What is the InChIKey of (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is WLDBTEVZQPNWGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-30(20-22-7-10-27(33)29-22)19-21-5-4-6-24(17-21)37-16-15-31-11-13-32(14-12-31)28(34)25-9-8-23(35-2)18-26(25)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,29,33)/t22-/m0/s1.
What are the key properties of (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 510.64 g/mol, XLogP of 2.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 26321255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).