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

C31H34N6O3 — CID 168806868

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

N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (PubChem CID 168806868) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• PubChem CID: 168806868
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
• SMILES: CN1C[C@@H](O)[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)c2ccccc21
• InChI: InChI=1S/C31H34N6O3/c1-31(2,3)21-11-13-22(14-12-21)37(30(40)24-17-33-19-34-24)28(20-8-7-15-32-16-20)29(39)35-27-23-9-5-6-10-25(23)36(4)18-26(27)38/h5-17,19,26-28,38H,18H2,1-4H3,(H,33,34)(H,35,39)/t26-,27+,28?/m1/s1
• InChIKey: JSDABTRWYFSYPF-ANUFDVCNSA-N
• XLogP: 4.16
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (CID 168806868) is N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

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

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is CN1C[C@@H](O)[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)c2ccccc21.

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

The InChIKey is JSDABTRWYFSYPF-ANUFDVCNSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-31(2,3)21-11-13-22(14-12-21)37(30(40)24-17-33-19-34-24)28(20-8-7-15-32-16-20)29(39)35-27-23-9-5-6-10-25(23)36(4)18-26(27)38/h5-17,19,26-28,38H,18H2,1-4H3,(H,33,34)(H,35,39)/t26-,27+,28?/m1/s1.

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

N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[[(3R,4S)-3-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168806868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).