N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

C25H37N3O4 — CID 54627038

IUPACN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)O2
InChIInChI=1S/C25H37N3O4/c1-5-9-19-12-21-23(26-13-19)32-22(17(2)14-28(25(21)31)18(3)16-29)15-27(4)24(30)20-10-7-6-8-11-20/h5,9,12-13,17-18,20,22,29H,6-8,10-11,14-16H2,1-4H3/b9-5+/t17-,18+,22+/m1/s1
InChIKeyWTCHHFMVAYUPLM-CRXNKMEDSA-N
MW443.59 g/mol
LogP3.37
Rot. Bonds6

About N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 54627038) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
PubChem CID54627038
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC NameN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)O2
InChIInChI=1S/C25H37N3O4/c1-5-9-19-12-21-23(26-13-19)32-22(17(2)14-28(25(21)31)18(3)16-29)15-27(4)24(30)20-10-7-6-8-11-20/h5,9,12-13,17-18,20,22,29H,6-8,10-11,14-16H2,1-4H3/b9-5+/t17-,18+,22+/m1/s1
InChIKeyWTCHHFMVAYUPLM-CRXNKMEDSA-N
XLogP3.37
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 139031933
3-cyclopentyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54623662
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628766
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54623167
N-[[(2R,3R)-8-bromo-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-methylcyclopropanecarboxamide
CID 46903808
N-[[(2R,3S)-8-bromo-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-methylcyclopropanecarboxamide
CID 54628147
N-[[(2R,3R)-8-(2-cyclopropylethynyl)-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-methylcyclohexanecarboxamide
CID 54628785
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 54629679
N-[[(2S,3S)-8-(2-cyclopentylethynyl)-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-methylcyclohexanecarboxamide
CID 54630883
N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 54629680
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 139032272
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54628378

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (CID 54627038) is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCCCC1)O2.
What is the InChIKey of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The InChIKey is WTCHHFMVAYUPLM-CRXNKMEDSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-5-9-19-12-21-23(26-13-19)32-22(17(2)14-28(25(21)31)18(3)16-29)15-27(4)24(30)20-10-7-6-8-11-20/h5,9,12-13,17-18,20,22,29H,6-8,10-11,14-16H2,1-4H3/b9-5+/t17-,18+,22+/m1/s1.
What are the key properties of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 54627038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).