6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one

C35H42N4O4 — CID 66784655

About 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one

6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 66784655) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 66784655
• Molecular Formula: C35H42N4O4
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.32
• IUPAC Name: 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one
• SMILES: COCCCC1c2ccccc2CN1[C@@H]1CCCN(C(=O)C[C@H](N)Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)cc2)C1
• InChI: InChI=1S/C35H42N4O4/c1-42-17-5-9-32-30-8-3-2-6-27(30)21-39(32)29-7-4-16-38(22-29)35(41)20-28(36)18-24-10-12-25(13-11-24)26-14-15-33-31(19-26)37-34(40)23-43-33/h2-3,6,8,10-15,19,28-29,32H,4-5,7,9,16-18,20-23,36H2,1H3,(H,37,40)/t28-,29-,32?/m1/s1
• InChIKey: DKHTZZZFTPQIPC-HDXVINNVSA-N
• XLogP: 4.92
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one (CID 66784655) is 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one is COCCCC1c2ccccc2CN1[C@@H]1CCCN(C(=O)C[C@H](N)Cc2ccc(-c3ccc4c(c3)NC(=O)CO4)cc2)C1.

What is the InChIKey of 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is DKHTZZZFTPQIPC-HDXVINNVSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-42-17-5-9-32-30-8-3-2-6-27(30)21-39(32)29-7-4-16-38(22-29)35(41)20-28(36)18-24-10-12-25(13-11-24)26-14-15-33-31(19-26)37-34(40)23-43-33/h2-3,6,8,10-15,19,28-29,32H,4-5,7,9,16-18,20-23,36H2,1H3,(H,37,40)/t28-,29-,32?/m1/s1.

What are the key properties of 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one?

6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 582.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-1,3-dihydroisoindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66784655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).