1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C34H40N4O4 — CID 54631176

About 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 54631176) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• PubChem CID: 54631176
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ncc(C#CCC3CCCC3)cc2C1=O
• InChI: InChI=1S/C34H40N4O4/c1-23-20-38(24(2)22-39)33(40)29-18-26(13-8-12-25-10-4-5-11-25)19-35-32(29)42-31(23)21-37(3)34(41)36-30-17-9-15-27-14-6-7-16-28(27)30/h6-7,9,14-19,23-25,31,39H,4-5,10-12,20-22H2,1-3H3,(H,36,41)/t23-,24+,31-/m0/s1
• InChIKey: UEOAGINGSYPFCM-JLELKNTQSA-N
• XLogP: 5.55
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 54631176) is 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ncc(C#CCC3CCCC3)cc2C1=O.

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

The InChIKey is UEOAGINGSYPFCM-JLELKNTQSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-23-20-38(24(2)22-39)33(40)29-18-26(13-8-12-25-10-4-5-11-25)19-35-32(29)42-31(23)21-37(3)34(41)36-30-17-9-15-27-14-6-7-16-28(27)30/h6-7,9,14-19,23-25,31,39H,4-5,10-12,20-22H2,1-3H3,(H,36,41)/t23-,24+,31-/m0/s1.

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

1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 568.72 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 54631176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).