ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate

C26H29N3O3 — CID 53159789

IUPACethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)cn2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H29N3O3/c1-3-32-26(31)22-10-14-28(15-11-22)25(30)24-16-23(21-8-12-27-13-9-21)18-29(24)17-20-6-4-19(2)5-7-20/h4-9,12-13,16,18,22H,3,10-11,14-15,17H2,1-2H3
InChIKeyXVOXJMWBQAKFIZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.32
Rot. Bonds6

About ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate (PubChem CID 53159789) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
PubChem CID53159789
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)cn2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H29N3O3/c1-3-32-26(31)22-10-14-28(15-11-22)25(30)24-16-23(21-8-12-27-13-9-21)18-29(24)17-20-6-4-19(2)5-7-20/h4-9,12-13,16,18,22H,3,10-11,14-15,17H2,1-2H3
InChIKeyXVOXJMWBQAKFIZ-UHFFFAOYSA-N
XLogP4.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate (CID 53159789) is ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)cn2Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is XVOXJMWBQAKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-32-26(31)22-10-14-28(15-11-22)25(30)24-16-23(21-8-12-27-13-9-21)18-29(24)17-20-6-4-19(2)5-7-20/h4-9,12-13,16,18,22H,3,10-11,14-15,17H2,1-2H3.
What are the key properties of ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).