N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

C37H44N6O3 — CID 168806860

IUPACN-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCN(C(c3ccccc3)C3CCCO3)C2)c2cccnc2)cc1
InChIInChI=1S/C37H44N6O3/c1-37(2,3)28-15-17-30(18-16-28)43(36(45)31-23-39-25-40-31)34(27-12-7-19-38-22-27)35(44)41-29-13-8-20-42(24-29)33(32-14-9-21-46-32)26-10-5-4-6-11-26/h4-7,10-12,15-19,22-23,25,29,32-34H,8-9,13-14,20-21,24H2,1-3H3,(H,39,40)(H,41,44)
InChIKeyWIUHZDHEYHLUPB-UHFFFAOYSA-N
MW620.80 g/mol
LogP5.99
Rot. Bonds9

About N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (PubChem CID 168806860) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
PubChem CID168806860
Molecular FormulaC37H44N6O3
Molecular Weight620.80 g/mol
Exact Mass620.35
IUPAC NameN-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCN(C(c3ccccc3)C3CCCO3)C2)c2cccnc2)cc1
InChIInChI=1S/C37H44N6O3/c1-37(2,3)28-15-17-30(18-16-28)43(36(45)31-23-39-25-40-31)34(27-12-7-19-38-22-27)35(44)41-29-13-8-20-42(24-29)33(32-14-9-21-46-32)26-10-5-4-6-11-26/h4-7,10-12,15-19,22-23,25,29,32-34H,8-9,13-14,20-21,24H2,1-3H3,(H,39,40)(H,41,44)
InChIKeyWIUHZDHEYHLUPB-UHFFFAOYSA-N
XLogP5.99
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (CID 168806860) is N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCN(C(c3ccccc3)C3CCCO3)C2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The InChIKey is WIUHZDHEYHLUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-37(2,3)28-15-17-30(18-16-28)43(36(45)31-23-39-25-40-31)34(27-12-7-19-38-22-27)35(44)41-29-13-8-20-42(24-29)33(32-14-9-21-46-32)26-10-5-4-6-11-26/h4-7,10-12,15-19,22-23,25,29,32-34H,8-9,13-14,20-21,24H2,1-3H3,(H,39,40)(H,41,44).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide has a molecular weight of 620.80 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-oxo-2-[[1-[oxolan-2-yl(phenyl)methyl]piperidin-3-yl]amino]-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168806860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).