benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate

C29H29N3O2 — CID 164979886

IUPACbenzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2ccncc2)cc1
InChIInChI=1S/C29H29N3O2/c1-21-7-9-25(10-8-21)28-26(23-11-15-30-16-12-23)19-27(31-28)24-13-17-32(18-14-24)29(33)34-20-22-5-3-2-4-6-22/h2-12,15-16,19,24,31H,13-14,17-18,20H2,1H3
InChIKeyIJPCAGUJBQYZDR-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.57
Rot. Bonds5

About benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate

benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 164979886) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID164979886
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Namebenzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2ccncc2)cc1
InChIInChI=1S/C29H29N3O2/c1-21-7-9-25(10-8-21)28-26(23-11-15-30-16-12-23)19-27(31-28)24-13-17-32(18-14-24)29(33)34-20-22-5-3-2-4-6-22/h2-12,15-16,19,24,31H,13-14,17-18,20H2,1H3
InChIKeyIJPCAGUJBQYZDR-UHFFFAOYSA-N
XLogP6.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 141274437
4-[5-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-pyrrol-2-yl]phenol
CID 135964363
benzyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 122631004
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxylate
CID 68565475
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 168886626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 164979886) is benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is Cc1ccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2ccncc2)cc1.
What is the InChIKey of benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is IJPCAGUJBQYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-21-7-9-25(10-8-21)28-26(23-11-15-30-16-12-23)19-27(31-28)24-13-17-32(18-14-24)29(33)34-20-22-5-3-2-4-6-22/h2-12,15-16,19,24,31H,13-14,17-18,20H2,1H3.
What are the key properties of benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164979886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).