3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea

C26H39N5O4 — CID 54631116

About 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea

3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea (PubChem CID 54631116) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea
• PubChem CID: 54631116
• Molecular Formula: C26H39N5O4
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.30
• IUPAC Name: 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C#CCN(C)C)cc2C1=O
• InChI: InChI=1S/C26H39N5O4/c1-18-15-31(19(2)17-32)25(33)22-13-20(9-8-12-29(3)4)14-27-24(22)35-23(18)16-30(5)26(34)28-21-10-6-7-11-21/h13-14,18-19,21,23,32H,6-7,10-12,15-17H2,1-5H3,(H,28,34)/t18-,19+,23+/m0/s1
• InChIKey: ZWFHMZQQRKTIKS-YCRNBWNJSA-N
• XLogP: 1.80
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea?

The IUPAC name of 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea (CID 54631116) is 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea.

What is the SMILES notation for 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea?

The canonical SMILES for 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2ncc(C#CCN(C)C)cc2C1=O.

What is the InChIKey of 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea?

The InChIKey is ZWFHMZQQRKTIKS-YCRNBWNJSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-18-15-31(19(2)17-32)25(33)22-13-20(9-8-12-29(3)4)14-27-24(22)35-23(18)16-30(5)26(34)28-21-10-6-7-11-21/h13-14,18-19,21,23,32H,6-7,10-12,15-17H2,1-5H3,(H,28,34)/t18-,19+,23+/m0/s1.

What are the key properties of 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea?

3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea has a molecular weight of 485.63 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[[(2S,3S)-8-[3-(dimethylamino)prop-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-methylurea is sourced from PubChem (CID 54631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).