N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide

C34H38N4O4 — CID 166510374

About N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide (PubChem CID 166510374) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide
• PubChem CID: 166510374
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide
• SMILES: C=CC(=O)N1COCCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1Cc2ccccc2C1)c1cccnc1
• InChI: InChI=1S/C34H38N4O4/c1-5-30(39)37-22-42-18-16-29(37)33(41)38(28-14-12-26(13-15-28)34(2,3)4)31(25-11-8-17-35-21-25)32(40)36-27-19-23-9-6-7-10-24(23)20-27/h5-15,17,21,27,29,31H,1,16,18-20,22H2,2-4H3,(H,36,40)
• InChIKey: ZQPIIUOAEYOVNA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide (CID 166510374) is N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide is C=CC(=O)N1COCCC1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1Cc2ccccc2C1)c1cccnc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide?

The InChIKey is ZQPIIUOAEYOVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-5-30(39)37-22-42-18-16-29(37)33(41)38(28-14-12-26(13-15-28)34(2,3)4)31(25-11-8-17-35-21-25)32(40)36-27-19-23-9-6-7-10-24(23)20-27/h5-15,17,21,27,29,31H,1,16,18-20,22H2,2-4H3,(H,36,40).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide?

N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]-3-prop-2-enoyl-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 166510374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).