2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile

C24H23N5O3S — CID 162426587

IUPAC2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
SMILESCS(=O)(=O)C1CCN(Cc2ccc(-c3cc4c(ncc5[nH]c(=O)c(C#N)cc54)[nH]3)cc2)CC1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)18-6-8-29(9-7-18)14-15-2-4-16(5-3-15)21-11-20-19-10-17(12-25)24(30)28-22(19)13-26-23(20)27-21/h2-5,10-11,13,18H,6-9,14H2,1H3,(H,26,27)(H,28,30)
InChIKeyQFXOITPWNYMFJC-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile

2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile (PubChem CID 162426587) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
PubChem CID162426587
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile
SMILESCS(=O)(=O)C1CCN(Cc2ccc(-c3cc4c(ncc5[nH]c(=O)c(C#N)cc54)[nH]3)cc2)CC1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)18-6-8-29(9-7-18)14-15-2-4-16(5-3-15)21-11-20-19-10-17(12-25)24(30)28-22(19)13-26-23(20)27-21/h2-5,10-11,13,18H,6-9,14H2,1H3,(H,26,27)(H,28,30)
InChIKeyQFXOITPWNYMFJC-UHFFFAOYSA-N
XLogP2.95
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[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
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
12-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266637
N-[2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 123962070
1-[4-[5-methyl-11-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3-(oxan-4-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-12-yl]phenyl]cyclopropane-1-carbonitrile
CID 162432469
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
2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
CID 44545548
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile?
The IUPAC name of 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile (CID 162426587) is 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile.
What is the SMILES notation for 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile?
The canonical SMILES for 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile is CS(=O)(=O)C1CCN(Cc2ccc(-c3cc4c(ncc5[nH]c(=O)c(C#N)cc54)[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile?
The InChIKey is QFXOITPWNYMFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-33(31,32)18-6-8-29(9-7-18)14-15-2-4-16(5-3-15)21-11-20-19-10-17(12-25)24(30)28-22(19)13-26-23(20)27-21/h2-5,10-11,13,18H,6-9,14H2,1H3,(H,26,27)(H,28,30).
What are the key properties of 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile?
2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile has a molecular weight of 461.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-7-oxo-3,6-dihydropyrrolo[3,2-f][1,7]naphthyridine-8-carbonitrile is sourced from PubChem (CID 162426587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).