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

C29H35N3O5 — CID 46903569

IUPACN-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide
SMILESCOc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)c1
InChIInChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-22(12-11-21-7-5-10-24(13-21)36-4)15-30-27(25)37-26(19)17-31(3)28(34)23-8-6-9-23/h5,7,10,13-15,19-20,23,26,33H,6,8-9,16-18H2,1-4H3/t19-,20-,26-/m0/s1
InChIKeyONBMKWMQPPCEGH-DYLHXGEVSA-N
MW505.62 g/mol
LogP2.97
Rot. Bonds6

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

N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide (PubChem CID 46903569) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide
PubChem CID46903569
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC NameN-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide
SMILESCOc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)c1
InChIInChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-22(12-11-21-7-5-10-24(13-21)36-4)15-30-27(25)37-26(19)17-31(3)28(34)23-8-6-9-23/h5,7,10,13-15,19-20,23,26,33H,6,8-9,16-18H2,1-4H3/t19-,20-,26-/m0/s1
InChIKeyONBMKWMQPPCEGH-DYLHXGEVSA-N
XLogP2.97
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide (CID 46903569) is N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide is COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CCC2)O3)c1.
What is the InChIKey of N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide?
The InChIKey is ONBMKWMQPPCEGH-DYLHXGEVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-22(12-11-21-7-5-10-24(13-21)36-4)15-30-27(25)37-26(19)17-31(3)28(34)23-8-6-9-23/h5,7,10,13-15,19-20,23,26,33H,6,8-9,16-18H2,1-4H3/t19-,20-,26-/m0/s1.
What are the key properties of N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide?
N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 46903569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).