N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide

C30H33N5O4 — CID 123211633

About N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide

N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide (PubChem CID 123211633) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 123211633
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide
• SMILES: [H]/N=C/C(=O)c1c(CCC)[nH]c2c1CCc1cnc(-c3ccc(OCCCNC(C)=O)c(NC(=O)C=C)c3)cc1-2
• InChI: InChI=1S/C30H33N5O4/c1-4-7-23-29(26(37)16-31)21-10-8-20-17-33-24(15-22(20)30(21)35-23)19-9-11-27(25(14-19)34-28(38)5-2)39-13-6-12-32-18(3)36/h5,9,11,14-17,31,35H,2,4,6-8,10,12-13H2,1,3H3,(H,32,36)(H,34,38)/b31-16+
• InChIKey: FAWBLIODBPWUSL-WCMJOSRZSA-N
• XLogP: 4.66
• TPSA: 137.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide (CID 123211633) is N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide is [H]/N=C/C(=O)c1c(CCC)[nH]c2c1CCc1cnc(-c3ccc(OCCCNC(C)=O)c(NC(=O)C=C)c3)cc1-2.

What is the InChIKey of N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is FAWBLIODBPWUSL-WCMJOSRZSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-4-7-23-29(26(37)16-31)21-10-8-20-17-33-24(15-22(20)30(21)35-23)19-9-11-27(25(14-19)34-28(38)5-2)39-13-6-12-32-18(3)36/h5,9,11,14-17,31,35H,2,4,6-8,10,12-13H2,1,3H3,(H,32,36)(H,34,38)/b31-16+.

What are the key properties of N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide?

N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 527.63 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 123211633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).