N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C35H37N5O5 — CID 178019434

About N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 178019434) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 178019434
• Molecular Formula: C35H37N5O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.28
• IUPAC Name: N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NC/C=C/CCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1
• InChI: InChI=1S/C35H37N5O5/c36-16-3-1-2-4-33(42)39-17-15-25-18-28(11-9-27(25)21-39)37-34(43)24-7-5-23(6-8-24)20-40(29-12-13-29)35(44)26-10-14-30-31(19-26)45-22-32(41)38-30/h1,3,5-11,14,18-19,29H,2,4,12-13,15-17,20-22,36H2,(H,37,43)(H,38,41)/b3-1+
• InChIKey: YPIRQTHISNJZQI-HNQUOIGGSA-N
• XLogP: 4.25
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 178019434) is N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NC/C=C/CCC(=O)N1CCc2cc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)ccc2C1.

What is the InChIKey of N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is YPIRQTHISNJZQI-HNQUOIGGSA-N. The full InChI is InChI=1S/C35H37N5O5/c36-16-3-1-2-4-33(42)39-17-15-25-18-28(11-9-27(25)21-39)37-34(43)24-7-5-23(6-8-24)20-40(29-12-13-29)35(44)26-10-14-30-31(19-26)45-22-32(41)38-30/h1,3,5-11,14,18-19,29H,2,4,12-13,15-17,20-22,36H2,(H,37,43)(H,38,41)/b3-1+.

What are the key properties of N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 178019434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).