(2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

C36H48N4O4 — CID 144580425

About (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

(2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (PubChem CID 144580425) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
• PubChem CID: 144580425
• Molecular Formula: C36H48N4O4
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37
• IUPAC Name: (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
• SMILES: CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(cccc2N(C)C(O)C2CCNCC2)C1=O
• InChI: InChI=1S/C36H48N4O4/c1-25(2)40-22-26(3)33(24-38(4)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)39(5)35(41)28-18-20-37-21-19-28/h6-17,25-26,28,33,35,37,41H,18-24H2,1-5H3/t26-,33+,35?/m1/s1
• InChIKey: XZFFAMMOVSEUHD-ASASQAJLSA-N
• XLogP: 5.61
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The IUPAC name of (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CID 144580425) is (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

What is the SMILES notation for (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The canonical SMILES for (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(cccc2N(C)C(O)C2CCNCC2)C1=O.

What is the InChIKey of (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The InChIKey is XZFFAMMOVSEUHD-ASASQAJLSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-25(2)40-22-26(3)33(24-38(4)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)39(5)35(41)28-18-20-37-21-19-28/h6-17,25-26,28,33,35,37,41H,18-24H2,1-5H3/t26-,33+,35?/m1/s1.

What are the key properties of (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

(2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one has a molecular weight of 600.80 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-10-[[hydroxy(piperidin-4-yl)methyl]-methylamino]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is sourced from PubChem (CID 144580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).