10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C18H23N3O — CID 67573264

IUPAC10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCN1CCC(CN2CCc3c[nH]c4cccc(c34)C2=O)CC1
InChIInChI=1S/C18H23N3O/c1-20-8-5-13(6-9-20)12-21-10-7-14-11-19-16-4-2-3-15(17(14)16)18(21)22/h2-4,11,13,19H,5-10,12H2,1H3
InChIKeyLCRRGKPBVRYXEK-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.51
Rot. Bonds2

About 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 67573264) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID67573264
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCN1CCC(CN2CCc3c[nH]c4cccc(c34)C2=O)CC1
InChIInChI=1S/C18H23N3O/c1-20-8-5-13(6-9-20)12-21-10-7-14-11-19-16-4-2-3-15(17(14)16)18(21)22/h2-4,11,13,19H,5-10,12H2,1H3
InChIKeyLCRRGKPBVRYXEK-UHFFFAOYSA-N
XLogP2.51
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803691
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208652
4-hydroxy-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208678
2-(cyclohexylmethyl)-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318198
3-[[1-[3-(1H-indol-3-yl)propyl]pyrrolidin-3-yl]methyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 19804129
1-[[(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 88660348
methyl (6aR)-7-(cyclopropylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57180445
1-[2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl]-1,3-diazinane-2,4-dione
CID 10785133
2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078142
1-[(1-methylpiperidin-4-yl)methyl]pyrrolidine-2,4-dione
CID 79515396
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349008

Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 67573264) is 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CN1CCC(CN2CCc3c[nH]c4cccc(c34)C2=O)CC1.
What is the InChIKey of 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is LCRRGKPBVRYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-20-8-5-13(6-9-20)12-21-10-7-14-11-19-16-4-2-3-15(17(14)16)18(21)22/h2-4,11,13,19H,5-10,12H2,1H3.
What are the key properties of 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 297.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylpiperidin-4-yl)methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 67573264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).