methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate

C33H35N3O4 — CID 46935596

About methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate (PubChem CID 46935596) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate
• PubChem CID: 46935596
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
• InChI: InChI=1S/C33H35N3O4/c1-39-33(38)27-8-3-2-7-26(27)25-13-11-24(12-14-25)22-35-18-15-23(16-19-35)21-34-31(37)30-28-9-4-5-10-29(28)36-17-6-20-40-32(30)36/h2-5,7-14,23H,6,15-22H2,1H3,(H,34,37)
• InChIKey: NEKKYMCJXYGHCV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate?

The IUPAC name of methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate (CID 46935596) is methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.

What is the InChIKey of methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate?

The InChIKey is NEKKYMCJXYGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-39-33(38)27-8-3-2-7-26(27)25-13-11-24(12-14-25)22-35-18-15-23(16-19-35)21-34-31(37)30-28-9-4-5-10-29(28)36-17-6-20-40-32(30)36/h2-5,7-14,23H,6,15-22H2,1H3,(H,34,37).

What are the key properties of methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate?

methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate has a molecular weight of 537.66 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 46935596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).