N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide

C27H27N5O2 — CID 143708615

IUPACN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2ccncc2)c1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C27H27N5O2/c1-18-14-23(19(2)32(18)17-20-9-12-29-13-10-20)27(34)31-25(22-7-3-4-8-26(22)33)15-24(28)21-6-5-11-30-16-21/h3-14,16,25,28,33H,15,17H2,1-2H3,(H,31,34)/b28-24-
InChIKeyUWMNUJRBZCHABP-COOPMVRXSA-N
MW453.55 g/mol
LogP4.58
Rot. Bonds8

About N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide (PubChem CID 143708615) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
PubChem CID143708615
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2ccncc2)c1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C27H27N5O2/c1-18-14-23(19(2)32(18)17-20-9-12-29-13-10-20)27(34)31-25(22-7-3-4-8-26(22)33)15-24(28)21-6-5-11-30-16-21/h3-14,16,25,28,33H,15,17H2,1-2H3,(H,31,34)/b28-24-
InChIKeyUWMNUJRBZCHABP-COOPMVRXSA-N
XLogP4.58
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 89256906
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
CID 143708749
2-(3-chlorophenyl)-N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-1,3-thiazole-4-carboxamide
CID 143708772
4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
CID 143708818
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
CID 143708884
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 143708881
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
CID 143708753
1-benzyl-2,5-dimethyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 78806465
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575
dihydroxy-[4-[[1-(3-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]-2,5-dimethylfuran-3-yl]sulfanium
CID 143708692
N-(1,2-diphenylethyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 43073082

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide (CID 143708615) is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide is [H]/N=C(/CC(NC(=O)c1cc(C)n(Cc2ccncc2)c1C)c1ccccc1O)c1cccnc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is UWMNUJRBZCHABP-COOPMVRXSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-14-23(19(2)32(18)17-20-9-12-29-13-10-20)27(34)31-25(22-7-3-4-8-26(22)33)15-24(28)21-6-5-11-30-16-21/h3-14,16,25,28,33H,15,17H2,1-2H3,(H,31,34)/b28-24-.
What are the key properties of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide?
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 143708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).