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

C27H36N4O4 — CID 54628378

IUPACN-[[(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
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C27H36N4O4/c1-18-15-31(19(2)17-32)27(34)23-12-22(21-10-7-11-28-13-21)14-29-25(23)35-24(18)16-30(3)26(33)20-8-5-4-6-9-20/h7,10-14,18-20,24,32H,4-6,8-9,15-17H2,1-3H3/t18-,19-,24-/m1/s1
InChIKeyVVPBFVZIGKKTGA-KHCICDEESA-N
MW480.61 g/mol
LogP3.40
Rot. Bonds6

About 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

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 (PubChem CID 54628378) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID54628378
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[[(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
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C27H36N4O4/c1-18-15-31(19(2)17-32)27(34)23-12-22(21-10-7-11-28-13-21)14-29-25(23)35-24(18)16-30(3)26(33)20-8-5-4-6-9-20/h7,10-14,18-20,24,32H,4-6,8-9,15-17H2,1-3H3/t18-,19-,24-/m1/s1
InChIKeyVVPBFVZIGKKTGA-KHCICDEESA-N
XLogP3.40
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(2S,3S)-8-(3-fluorophenyl)-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 54629266
N-[[(2R,3S)-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-methylacetamide
CID 54624390
N-[[(2R,3R)-8-(3-fluorophenyl)-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-methylcyclobutanecarboxamide
CID 54619565
N-[[(2R,3S)-8-(2-fluorophenyl)-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 54627771
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 54620961
3-fluoro-N-[[(2R,3S)-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-methylbenzamide
CID 54622213
(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624615
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
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628781
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628782
N-[[(2R,3S)-8-(cyclopenten-1-yl)-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-methylcyclobutanecarboxamide
CID 54629105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is VVPBFVZIGKKTGA-KHCICDEESA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18-15-31(19(2)17-32)27(34)23-12-22(21-10-7-11-28-13-21)14-29-25(23)35-24(18)16-30(3)26(33)20-8-5-4-6-9-20/h7,10-14,18-20,24,32H,4-6,8-9,15-17H2,1-3H3/t18-,19-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54628378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).