(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

C27H31N3O5S — CID 25101690

IUPAC(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCC(N(C)Cc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-29(19-20-4-13-26(28-18-20)21-5-11-25(12-6-21)36(3,32)33)22-14-16-30(17-15-22)27(31)35-24-9-7-23(34-2)8-10-24/h4-13,18,22H,14-17,19H2,1-3H3
InChIKeyCSUHXLAGHLRLKV-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.26
Rot. Bonds7

About (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 25101690) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID25101690
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCC(N(C)Cc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)cc1
InChIInChI=1S/C27H31N3O5S/c1-29(19-20-4-13-26(28-18-20)21-5-11-25(12-6-21)36(3,32)33)22-14-16-30(17-15-22)27(31)35-24-9-7-23(34-2)8-10-24/h4-13,18,22H,14-17,19H2,1-3H3
InChIKeyCSUHXLAGHLRLKV-UHFFFAOYSA-N
XLogP4.26
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 25101690) is (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is COc1ccc(OC(=O)N2CCC(N(C)Cc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is CSUHXLAGHLRLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-29(19-20-4-13-26(28-18-20)21-5-11-25(12-6-21)36(3,32)33)22-14-16-30(17-15-22)27(31)35-24-9-7-23(34-2)8-10-24/h4-13,18,22H,14-17,19H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25101690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).