(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C29H41N3O3 — CID 54631206

IUPAC(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2
InChIInChI=1S/C29H41N3O3/c1-20-10-8-9-13-25(20)24-14-26-28(30-15-24)35-27(18-31(4)17-23-11-6-5-7-12-23)21(2)16-32(29(26)34)22(3)19-33/h8-10,13-15,21-23,27,33H,5-7,11-12,16-19H2,1-4H3/t21-,22-,27-/m0/s1
InChIKeyOBXNPYXUJUBKOK-BERHBOFZSA-N
MW479.67 g/mol
LogP4.79
Rot. Bonds7

About (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54631206) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54631206
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2
InChIInChI=1S/C29H41N3O3/c1-20-10-8-9-13-25(20)24-14-26-28(30-15-24)35-27(18-31(4)17-23-11-6-5-7-12-23)21(2)16-32(29(26)34)22(3)19-33/h8-10,13-15,21-23,27,33H,5-7,11-12,16-19H2,1-4H3/t21-,22-,27-/m0/s1
InChIKeyOBXNPYXUJUBKOK-BERHBOFZSA-N
XLogP4.79
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one with MolForge

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Related Compounds

(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625552
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622154
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622152
(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625612
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625610
(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54618315
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627907
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
(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627111
(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627116
(2S,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54619773
(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629745

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54631206) is (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2.
What is the InChIKey of (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is OBXNPYXUJUBKOK-BERHBOFZSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-20-10-8-9-13-25(20)24-14-26-28(30-15-24)35-27(18-31(4)17-23-11-6-5-7-12-23)21(2)16-32(29(26)34)22(3)19-33/h8-10,13-15,21-23,27,33H,5-7,11-12,16-19H2,1-4H3/t21-,22-,27-/m0/s1.
What are the key properties of (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 479.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54631206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).