N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C28H31N5O3 — CID 3236562

IUPACN-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC
InChIInChI=1S/C28H31N5O3/c1-35-25-11-10-23(18-26(25)36-2)30-27(34)21-12-16-31(17-13-21)20-22-19-29-33(24-8-4-3-5-9-24)28(22)32-14-6-7-15-32/h3-11,14-15,18-19,21H,12-13,16-17,20H2,1-2H3,(H,30,34)
InChIKeyXDGQLAOUUWDYDY-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.53
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 3236562) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID3236562
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC NameN-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC
InChIInChI=1S/C28H31N5O3/c1-35-25-11-10-23(18-26(25)36-2)30-27(34)21-12-16-31(17-13-21)20-22-19-29-33(24-8-4-3-5-9-24)28(22)32-14-6-7-15-32/h3-11,14-15,18-19,21H,12-13,16-17,20H2,1-2H3,(H,30,34)
InChIKeyXDGQLAOUUWDYDY-UHFFFAOYSA-N
XLogP4.53
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 3236562) is N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XDGQLAOUUWDYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-25-11-10-23(18-26(25)36-2)30-27(34)21-12-16-31(17-13-21)20-22-19-29-33(24-8-4-3-5-9-24)28(22)32-14-6-7-15-32/h3-11,14-15,18-19,21H,12-13,16-17,20H2,1-2H3,(H,30,34).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3236562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).