[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene

C29H35N3O2 — CID 145176900

IUPAC[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene
SMILESCOCC1CC2CN(C(=O)c3cccnc3)CCCCN12.Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H23N3O2.C13H12/c1-21-12-15-9-14-11-18(7-2-3-8-19(14)15)16(20)13-5-4-6-17-10-13;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-6,10,14-15H,2-3,7-9,11-12H2,1H3;2-10H,1H3
InChIKeyAZIUZLRGIDFYLP-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.07
Rot. Bonds4

About [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene

[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene (PubChem CID 145176900) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene.

Molecular Properties

Compound Name[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene
PubChem CID145176900
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene
SMILESCOCC1CC2CN(C(=O)c3cccnc3)CCCCN12.Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H23N3O2.C13H12/c1-21-12-15-9-14-11-18(7-2-3-8-19(14)15)16(20)13-5-4-6-17-10-13;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-6,10,14-15H,2-3,7-9,11-12H2,1H3;2-10H,1H3
InChIKeyAZIUZLRGIDFYLP-UHFFFAOYSA-N
XLogP5.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 158460936
3-[1-[5-(3-methylphenyl)pyridine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 120536454
[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119068422
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54667900
[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822301
[(3R)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822300
[4-(3-methylphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95811353
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
(1-benzoylpiperidin-3-yl)methyl 5-methylpyridine-3-carboxylate
CID 71915059
[(3R)-3-methoxypiperidin-1-yl]-[3-[4-(5-methylpyrimidin-2-yl)phenyl]phenyl]methanone
CID 126440210

Frequently Asked Questions

What is the IUPAC name of [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene?
The IUPAC name of [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene (CID 145176900) is [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene.
What is the SMILES notation for [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene?
The canonical SMILES for [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene is COCC1CC2CN(C(=O)c3cccnc3)CCCCN12.Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene?
The InChIKey is AZIUZLRGIDFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.C13H12/c1-21-12-15-9-14-11-18(7-2-3-8-19(14)15)16(20)13-5-4-6-17-10-13;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h4-6,10,14-15H,2-3,7-9,11-12H2,1H3;2-10H,1H3.
What are the key properties of [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene?
[10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene has a molecular weight of 457.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;1-methyl-3-phenylbenzene is sourced from PubChem (CID 145176900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).