N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide

C33H30N2O4 — CID 51389854

About N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide

N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide (PubChem CID 51389854) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
• PubChem CID: 51389854
• Molecular Formula: C33H30N2O4
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide
• SMILES: COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C33H30N2O4/c1-38-29-18-23(15-17-28(29)39-20-30(37)34-19-21-8-3-2-4-9-21)33-32-25(12-7-13-27(32)36)31-24-11-6-5-10-22(24)14-16-26(31)35-33/h2-6,8-11,14-18,33,35H,7,12-13,19-20H2,1H3,(H,34,37)/t33-/m0/s1
• InChIKey: GSVFJTIKNVXGEV-XIFFEERXSA-N
• XLogP: 6.22
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide?

The IUPAC name of N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide (CID 51389854) is N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide.

What is the SMILES notation for N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide?

The canonical SMILES for N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide is COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCC(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide?

The InChIKey is GSVFJTIKNVXGEV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-38-29-18-23(15-17-28(29)39-20-30(37)34-19-21-8-3-2-4-9-21)33-32-25(12-7-13-27(32)36)31-24-11-6-5-10-22(24)14-16-26(31)35-33/h2-6,8-11,14-18,33,35H,7,12-13,19-20H2,1H3,(H,34,37)/t33-/m0/s1.

What are the key properties of N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide?

N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide has a molecular weight of 518.61 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[2-methoxy-4-[(5S)-4-oxo-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-5-yl]phenoxy]acetamide is sourced from PubChem (CID 51389854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).