N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

C30H32N4O3 — CID 3179249

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIInChI=1S/C30H32N4O3/c1-30(2,3)33-28(35)27(23-16-18-31-19-17-23)34(20-21-10-12-24(37-4)13-11-21)29(36)26-15-14-25(32-26)22-8-6-5-7-9-22/h5-19,27,32H,20H2,1-4H3,(H,33,35)
InChIKeyMLVHWEZVUNHQBS-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.38
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3179249) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3179249
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIInChI=1S/C30H32N4O3/c1-30(2,3)33-28(35)27(23-16-18-31-19-17-23)34(20-21-10-12-24(37-4)13-11-21)29(36)26-15-14-25(32-26)22-8-6-5-7-9-22/h5-19,27,32H,20H2,1-4H3,(H,33,35)
InChIKeyMLVHWEZVUNHQBS-UHFFFAOYSA-N
XLogP5.38
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Pyrrolopyridine, 29
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c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 3179249) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is MLVHWEZVUNHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-30(2,3)33-28(35)27(23-16-18-31-19-17-23)34(20-21-10-12-24(37-4)13-11-21)29(36)26-15-14-25(32-26)22-8-6-5-7-9-22/h5-19,27,32H,20H2,1-4H3,(H,33,35).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3179249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).