N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

C30H31N5O3 — CID 168806754

About N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (PubChem CID 168806754) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• PubChem CID: 168806754
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)N[C@H]2C[C@@H](O)c3ccccc32)c2cccnc2)cc1
• InChI: InChI=1S/C30H31N5O3/c1-30(2,3)20-10-12-21(13-11-20)35(29(38)25-17-32-18-33-25)27(19-7-6-14-31-16-19)28(37)34-24-15-26(36)23-9-5-4-8-22(23)24/h4-14,16-18,24,26-27,36H,15H2,1-3H3,(H,32,33)(H,34,37)/t24-,26+,27?/m0/s1
• InChIKey: KZLYHYDUWPNNBU-YABLSAKWSA-N
• XLogP: 4.78
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (CID 168806754) is N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)N[C@H]2C[C@@H](O)c3ccccc32)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?

The InChIKey is KZLYHYDUWPNNBU-YABLSAKWSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-30(2,3)20-10-12-21(13-11-20)35(29(38)25-17-32-18-33-25)27(19-7-6-14-31-16-19)28(37)34-24-15-26(36)23-9-5-4-8-22(23)24/h4-14,16-18,24,26-27,36H,15H2,1-3H3,(H,32,33)(H,34,37)/t24-,26+,27?/m0/s1.

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168806754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).