1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

C29H38N4O5 — CID 54623911

About 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 54623911) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
• PubChem CID: 54623911
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
• SMILES: COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C4=CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
• InChI: InChI=1S/C29H38N4O5/c1-19-16-33(20(2)18-34)28(35)25-13-22(21-9-6-5-7-10-21)15-30-27(25)38-26(19)17-32(3)29(36)31-23-11-8-12-24(14-23)37-4/h8-9,11-15,19-20,26,34H,5-7,10,16-18H2,1-4H3,(H,31,36)/t19-,20+,26-/m0/s1
• InChIKey: NLMXRMADYRULIV-UNVFRBQDSA-N
• XLogP: 4.43
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 54623911) is 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C4=CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1.

What is the InChIKey of 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The InChIKey is NLMXRMADYRULIV-UNVFRBQDSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19-16-33(20(2)18-34)28(35)25-13-22(21-9-6-5-7-10-21)15-30-27(25)38-26(19)17-32(3)29(36)31-23-11-8-12-24(14-23)37-4/h8-9,11-15,19-20,26,34H,5-7,10,16-18H2,1-4H3,(H,31,36)/t19-,20+,26-/m0/s1.

What are the key properties of 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 522.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54623911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).