tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

C37H43N3O4 — CID 163640618

About tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 163640618) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
• PubChem CID: 163640618
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
• SMILES: CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1
• InChI: InChI=1S/C37H43N3O4/c1-7-32(27-14-9-8-10-15-27)35(31-24-28-16-11-12-17-29(28)25-31)30-19-20-33(38-26-30)43-23-22-40(36(42)44-37(2,3)4)21-13-18-34(41)39(5)6/h8-20,24,26H,7,21-23,25H2,1-6H3/b18-13+,35-32+
• InChIKey: YUORNXNAKJKKBP-NBVTTWPCSA-N
• XLogP: 7.30
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
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 tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (CID 163640618) is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?

The InChIKey is YUORNXNAKJKKBP-NBVTTWPCSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-7-32(27-14-9-8-10-15-27)35(31-24-28-16-11-12-17-29(28)25-31)30-19-20-33(38-26-30)43-23-22-40(36(42)44-37(2,3)4)21-13-18-34(41)39(5)6/h8-20,24,26H,7,21-23,25H2,1-6H3/b18-13+,35-32+.

What are the key properties of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 593.77 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 163640618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).