N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide

C29H31N5O — CID 3011402

IUPACN-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(Cc3ccccc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H31N5O/c1-23-27(22-33-18-16-32(17-19-33)21-24-8-4-2-5-9-24)20-28(25-10-6-3-7-11-25)34(23)31-29(35)26-12-14-30-15-13-26/h2-15,20H,16-19,21-22H2,1H3,(H,31,35)
InChIKeyDAXLMFJTCXJXJG-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.56
Rot. Bonds7

About N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide

N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 3011402) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
PubChem CID3011402
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC NameN-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide
SMILESCc1c(CN2CCN(Cc3ccccc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
InChIInChI=1S/C29H31N5O/c1-23-27(22-33-18-16-32(17-19-33)21-24-8-4-2-5-9-24)20-28(25-10-6-3-7-11-25)34(23)31-29(35)26-12-14-30-15-13-26/h2-15,20H,16-19,21-22H2,1H3,(H,31,35)
InChIKeyDAXLMFJTCXJXJG-UHFFFAOYSA-N
XLogP4.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
CID 143132982
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
N-[2-(4-chlorophenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methylpyrrol-1-yl]pyridine-4-carboxamide
CID 10481649
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 46943272
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 126467816
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
4-benzyl-N-(1-methyl-5-phenylpyrazol-3-yl)piperazine-1-carboxamide
CID 108812975
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide (CID 3011402) is N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCN(Cc3ccccc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1.
What is the InChIKey of N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
The InChIKey is DAXLMFJTCXJXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-23-27(22-33-18-16-32(17-19-33)21-24-8-4-2-5-9-24)20-28(25-10-6-3-7-11-25)34(23)31-29(35)26-12-14-30-15-13-26/h2-15,20H,16-19,21-22H2,1H3,(H,31,35).
What are the key properties of N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide?
N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzylpiperazin-1-yl)methyl]-2-methyl-5-phenylpyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 3011402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).