10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C23H27N5O3S — CID 162740452

IUPAC10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCN1C(=O)NCc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21
InChIInChI=1S/C23H27N5O3S/c1-27-21-13-24-22-18(19(21)12-25-23(27)29)11-20(26-22)16-5-3-15(4-6-16)14-28-9-7-17(8-10-28)32(2,30)31/h3-6,11,13,17H,7-10,12,14H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyNNEKLVCCMLCIJJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.90
Rot. Bonds4

About 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 162740452) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID162740452
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCN1C(=O)NCc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21
InChIInChI=1S/C23H27N5O3S/c1-27-21-13-24-22-18(19(21)12-25-23(27)29)11-20(26-22)16-5-3-15(4-6-16)14-28-9-7-17(8-10-28)32(2,30)31/h3-6,11,13,17H,7-10,12,14H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyNNEKLVCCMLCIJJ-UHFFFAOYSA-N
XLogP2.90
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
CID 162426587
8-(2-methylpyrazol-3-yl)-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426582
8-(4-chlorophenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426618
8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
4-[3-iodo-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
CID 162740397
11-[3-fluoro-4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5-methyl-3-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 162432451
4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 163737237
4-[9-methyl-2-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridin-8-yl]benzoic acid
CID 166924053
1'-(1-acetylpiperidin-4-yl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-azetidine]-11-one
CID 164943734
8-[(3R)-1-acetylpyrrolidin-3-yl]-6-methyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-1-phenyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426628
1-[[4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperidin-4-amine
CID 141396568
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 162740452) is 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is CN1C(=O)NCc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21.
What is the InChIKey of 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is NNEKLVCCMLCIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-27-21-13-24-22-18(19(21)12-25-23(27)29)11-20(26-22)16-5-3-15(4-6-16)14-28-9-7-17(8-10-28)32(2,30)31/h3-6,11,13,17H,7-10,12,14H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 453.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 162740452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).