1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

C31H39ClN4O3 — CID 58415480

IUPAC1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESCOCCN(CCOC)CC1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1
InChIInChI=1S/C31H39ClN4O3/c1-38-21-19-34(20-22-39-2)23-24-12-16-35(17-13-24)29(37)11-14-31(25-7-9-26(32)10-8-25)28-6-4-3-5-27(28)30-33-15-18-36(30)31/h3-10,15,18,24H,11-14,16-17,19-23H2,1-2H3
InChIKeyAJRSJUQKIVETIS-UHFFFAOYSA-N
MW551.13 g/mol
LogP4.92
Rot. Bonds12

About 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (PubChem CID 58415480) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
PubChem CID58415480
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESCOCCN(CCOC)CC1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1
InChIInChI=1S/C31H39ClN4O3/c1-38-21-19-34(20-22-39-2)23-24-12-16-35(17-13-24)29(37)11-14-31(25-7-9-26(32)10-8-25)28-6-4-3-5-27(28)30-33-15-18-36(30)31/h3-10,15,18,24H,11-14,16-17,19-23H2,1-2H3
InChIKeyAJRSJUQKIVETIS-UHFFFAOYSA-N
XLogP4.92
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.13
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415443
1-[3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propanoyl]piperidine-3-carboxamide
CID 58415609
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 58415614
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 58415605
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one
CID 58415496
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 70885230
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-fluorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415521
1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 46204641
(5R)-5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-ol
CID 71737853
3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one
CID 58415489
1-(4-chlorophenyl)-4-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 90492938
N-tert-butyl-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]pentanamide
CID 91511519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The IUPAC name of 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (CID 58415480) is 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is COCCN(CCOC)CC1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1.
What is the InChIKey of 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The InChIKey is AJRSJUQKIVETIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-38-21-19-34(20-22-39-2)23-24-12-16-35(17-13-24)29(37)11-14-31(25-7-9-26(32)10-8-25)28-6-4-3-5-27(28)30-33-15-18-36(30)31/h3-10,15,18,24H,11-14,16-17,19-23H2,1-2H3.
What are the key properties of 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one has a molecular weight of 551.13 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is sourced from PubChem (CID 58415480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).