(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C32H34N4O3S — CID 4843684

IUPAC(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c4c(nc5ccccc35)CCN(Cc3ccccc3)C4)CC2)c(C)c1
InChIInChI=1S/C32H34N4O3S/c1-23-12-13-30(24(2)20-23)40(38,39)36-18-16-35(17-19-36)32(37)31-26-10-6-7-11-28(26)33-29-14-15-34(22-27(29)31)21-25-8-4-3-5-9-25/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyHPLGCXJVJKUFIT-UHFFFAOYSA-N
MW554.72 g/mol
LogP4.56
Rot. Bonds5

About (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 4843684) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID4843684
Molecular FormulaC32H34N4O3S
Molecular Weight554.72 g/mol
Exact Mass554.24
IUPAC Name(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c4c(nc5ccccc35)CCN(Cc3ccccc3)C4)CC2)c(C)c1
InChIInChI=1S/C32H34N4O3S/c1-23-12-13-30(24(2)20-23)40(38,39)36-18-16-35(17-19-36)32(37)31-26-10-6-7-11-28(26)33-29-14-15-34(22-27(29)31)21-25-8-4-3-5-9-25/h3-13,20H,14-19,21-22H2,1-2H3
InChIKeyHPLGCXJVJKUFIT-UHFFFAOYSA-N
XLogP4.56
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
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[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
[1-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1,2,3,4-tetrahydroacridin-9-yl)methanone
CID 27019983
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704
2-benzyl-10-chloro-8-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine
CID 121370928
1'-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734552
(4-methylsulfonylpiperazin-1-yl)-(7-methyl-1,2,3,4-tetrahydroacridin-9-yl)methanone
CID 134025112
4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2496789
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
2-benzyl-N-[(2R)-6-methylheptan-2-yl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 2453404
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 4843684) is (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c4c(nc5ccccc35)CCN(Cc3ccccc3)C4)CC2)c(C)c1.
What is the InChIKey of (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HPLGCXJVJKUFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-23-12-13-30(24(2)20-23)40(38,39)36-18-16-35(17-19-36)32(37)31-26-10-6-7-11-28(26)33-29-14-15-34(22-27(29)31)21-25-8-4-3-5-9-25/h3-13,20H,14-19,21-22H2,1-2H3.
What are the key properties of (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 554.72 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4843684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).