1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

C28H30N2O4 — CID 167420546

IUPAC1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OC[C@H]2COCCO2)cc(=O)n1Cc1cccc(C#CCNCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-22-15-26(34-21-27-20-32-13-14-33-27)17-28(31)30(22)19-25-10-5-9-23(16-25)11-6-12-29-18-24-7-3-2-4-8-24/h2-5,7-10,15-17,27,29H,12-14,18-21H2,1H3/t27-/m1/s1
InChIKeyBGQSOTHHODEDBV-HHHXNRCGSA-N
MW458.56 g/mol
LogP3.14
Rot. Bonds8

About 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (PubChem CID 167420546) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
PubChem CID167420546
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OC[C@H]2COCCO2)cc(=O)n1Cc1cccc(C#CCNCc2ccccc2)c1
InChIInChI=1S/C28H30N2O4/c1-22-15-26(34-21-27-20-32-13-14-33-27)17-28(31)30(22)19-25-10-5-9-23(16-25)11-6-12-29-18-24-7-3-2-4-8-24/h2-5,7-10,15-17,27,29H,12-14,18-21H2,1H3/t27-/m1/s1
InChIKeyBGQSOTHHODEDBV-HHHXNRCGSA-N
XLogP3.14
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
CID 164856317
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
N-[3-[4-[6-chloro-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-pyridinyl]-3-methylphenyl]prop-2-ynyl]aniline
CID 167420520
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856225
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
4-(benzylamino)-6-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyridin-2-one
CID 51568108
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (CID 167420546) is 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is Cc1cc(OC[C@H]2COCCO2)cc(=O)n1Cc1cccc(C#CCNCc2ccccc2)c1.
What is the InChIKey of 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The InChIKey is BGQSOTHHODEDBV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-22-15-26(34-21-27-20-32-13-14-33-27)17-28(31)30(22)19-25-10-5-9-23(16-25)11-6-12-29-18-24-7-3-2-4-8-24/h2-5,7-10,15-17,27,29H,12-14,18-21H2,1H3/t27-/m1/s1.
What are the key properties of 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one has a molecular weight of 458.56 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 167420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).