[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate

C27H31N3O5S — CID 87460198

IUPAC[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate
SMILESCCOc1cc(CN2CCC(NC(=O)c3cccc(OS(C)(=O)=O)c3)CC2)ccc1-c1ccncc1
InChIInChI=1S/C27H31N3O5S/c1-3-34-26-17-20(7-8-25(26)21-9-13-28-14-10-21)19-30-15-11-23(12-16-30)29-27(31)22-5-4-6-24(18-22)35-36(2,32)33/h4-10,13-14,17-18,23H,3,11-12,15-16,19H2,1-2H3,(H,29,31)
InChIKeyQPHRKTMOSMVPAQ-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.88
Rot. Bonds9

About [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate

[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate (PubChem CID 87460198) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate
PubChem CID87460198
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate
SMILESCCOc1cc(CN2CCC(NC(=O)c3cccc(OS(C)(=O)=O)c3)CC2)ccc1-c1ccncc1
InChIInChI=1S/C27H31N3O5S/c1-3-34-26-17-20(7-8-25(26)21-9-13-28-14-10-21)19-30-15-11-23(12-16-30)29-27(31)22-5-4-6-24(18-22)35-36(2,32)33/h4-10,13-14,17-18,23H,3,11-12,15-16,19H2,1-2H3,(H,29,31)
InChIKeyQPHRKTMOSMVPAQ-UHFFFAOYSA-N
XLogP3.88
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate with MolForge

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Related Compounds

3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid
CID 141156929
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 55558162
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762
4-methyl-3-pyridin-4-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 118154894
3-methoxy-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134802039
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 8589988
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
N-(4-hydroxycyclohexyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 25287963
4-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide
CID 73438337
3-(1-methylpyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 119058818
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 74232856
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate (CID 87460198) is [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate is CCOc1cc(CN2CCC(NC(=O)c3cccc(OS(C)(=O)=O)c3)CC2)ccc1-c1ccncc1.
What is the InChIKey of [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate?
The InChIKey is QPHRKTMOSMVPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-34-26-17-20(7-8-25(26)21-9-13-28-14-10-21)19-30-15-11-23(12-16-30)29-27(31)22-5-4-6-24(18-22)35-36(2,32)33/h4-10,13-14,17-18,23H,3,11-12,15-16,19H2,1-2H3,(H,29,31).
What are the key properties of [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate?
[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate has a molecular weight of 509.63 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 87460198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).