[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

C42H39N5O5S — CID 71465251

IUPAC[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(CC2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1cccc2cccnc12
InChIInChI=1S/C42H39N5O5S/c48-41-38(25-30-14-16-36(17-15-30)52-53(50,51)39-13-5-10-34-26-43-22-18-37(34)39)46(28-32-19-23-45(24-20-32)27-31-7-2-1-3-8-31)42(49)47(41)29-35-11-4-9-33-12-6-21-44-40(33)35/h1-18,21-22,26,32,38H,19-20,23-25,27-29H2
InChIKeyCUFFYMRYBMYHFD-UHFFFAOYSA-N
MW725.87 g/mol
LogP6.84
Rot. Bonds11

About [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 71465251) has the molecular formula C42H39N5O5S and a molecular weight of 725.87 g/mol. Its IUPAC name is [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID71465251
Molecular FormulaC42H39N5O5S
Molecular Weight725.87 g/mol
Exact Mass725.27
IUPAC Name[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(CC2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1cccc2cccnc12
InChIInChI=1S/C42H39N5O5S/c48-41-38(25-30-14-16-36(17-15-30)52-53(50,51)39-13-5-10-34-26-43-22-18-37(34)39)46(28-32-19-23-45(24-20-32)27-31-7-2-1-3-8-31)42(49)47(41)29-35-11-4-9-33-12-6-21-44-40(33)35/h1-18,21-22,26,32,38H,19-20,23-25,27-29H2
InChIKeyCUFFYMRYBMYHFD-UHFFFAOYSA-N
XLogP6.84
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate with MolForge

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Related Compounds

[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71466012
[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71464849
[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71465489
[4-[[3-[1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733193
[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714085
[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714074
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
8-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylquinoline
CID 20930309
8-[[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]quinoline
CID 162034784
[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733194
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 71465251) is [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=C1C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(CC2CCN(Cc3ccccc3)CC2)C(=O)N1Cc1cccc2cccnc12.
What is the InChIKey of [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is CUFFYMRYBMYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O5S/c48-41-38(25-30-14-16-36(17-15-30)52-53(50,51)39-13-5-10-34-26-43-22-18-37(34)39)46(28-32-19-23-45(24-20-32)27-31-7-2-1-3-8-31)42(49)47(41)29-35-11-4-9-33-12-6-21-44-40(33)35/h1-18,21-22,26,32,38H,19-20,23-25,27-29H2.
What are the key properties of [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 725.87 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 71465251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).