N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide

C27H32N4O4 — CID 54622086

IUPACN-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)CC1CC1
InChIInChI=1S/C27H32N4O4/c1-17-14-31(18(2)16-32)27(34)23-11-22(21-8-6-20(12-28)7-9-21)13-29-26(23)35-24(17)15-30(3)25(33)10-19-4-5-19/h6-9,11,13,17-19,24,32H,4-5,10,14-16H2,1-3H3/t17-,18-,24-/m0/s1
InChIKeyOVSKCRDRZIYMGO-XFAGBWLFSA-N
MW476.58 g/mol
LogP3.10
Rot. Bonds7

About N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide

N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide (PubChem CID 54622086) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
PubChem CID54622086
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)CC1CC1
InChIInChI=1S/C27H32N4O4/c1-17-14-31(18(2)16-32)27(34)23-11-22(21-8-6-20(12-28)7-9-21)13-29-26(23)35-24(17)15-30(3)25(33)10-19-4-5-19/h6-9,11,13,17-19,24,32H,4-5,10,14-16H2,1-3H3/t17-,18-,24-/m0/s1
InChIKeyOVSKCRDRZIYMGO-XFAGBWLFSA-N
XLogP3.10
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide with MolForge

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Related Compounds

N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54622079
N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622381
N-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54619420
4-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54628371
2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54621117
2-cyclopropyl-N-[[(2R,3S)-8-[(3R)-3-hydroxybut-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]-N-methylacetamide
CID 54623063
2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54620120
4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54621047
N-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54625190
N-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54625187
N-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54625189
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623150

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The IUPAC name of N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide (CID 54622086) is N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide.
What is the SMILES notation for N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The canonical SMILES for N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)CC1CC1.
What is the InChIKey of N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
The InChIKey is OVSKCRDRZIYMGO-XFAGBWLFSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17-14-31(18(2)16-32)27(34)23-11-22(21-8-6-20(12-28)7-9-21)13-29-26(23)35-24(17)15-30(3)25(33)10-19-4-5-19/h6-9,11,13,17-19,24,32H,4-5,10,14-16H2,1-3H3/t17-,18-,24-/m0/s1.
What are the key properties of N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide?
N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide has a molecular weight of 476.58 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 54622086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).