formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline

C22H32N4O4S — CID 154915552

IUPACformic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline
SMILESCc1ccc2c(C)cc(N3CCCN(S(=O)(=O)N4CCCC4)CC3)nc2c1C.O=CO
InChIInChI=1S/C21H30N4O2S.CH2O2/c1-16-7-8-19-17(2)15-20(22-21(19)18(16)3)23-9-6-12-25(14-13-23)28(26,27)24-10-4-5-11-24;2-1-3/h7-8,15H,4-6,9-14H2,1-3H3;1H,(H,2,3)
InChIKeyFMLIZSVUWRKZIY-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.71
Rot. Bonds3

About formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline

formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline (PubChem CID 154915552) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline.

Molecular Properties

Compound Nameformic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline
PubChem CID154915552
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Nameformic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline
SMILESCc1ccc2c(C)cc(N3CCCN(S(=O)(=O)N4CCCC4)CC3)nc2c1C.O=CO
InChIInChI=1S/C21H30N4O2S.CH2O2/c1-16-7-8-19-17(2)15-20(22-21(19)18(16)3)23-9-6-12-25(14-13-23)28(26,27)24-10-4-5-11-24;2-1-3/h7-8,15H,4-6,9-14H2,1-3H3;1H,(H,2,3)
InChIKeyFMLIZSVUWRKZIY-UHFFFAOYSA-N
XLogP2.71
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl-[4-(4,7,8-trimethylquinolin-2-yl)-1,4-diazepan-1-yl]methanone
CID 134696764
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
CID 163318592
N,N,2-trimethyl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyrimidin-4-amine
CID 122340459
4,8-dimethyl-2-piperidin-1-ylquinoline;2,2,2-trifluoroacetic acid
CID 46891914
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
pyridin-2-yl-[1-(4,7,8-trimethylquinolin-2-yl)piperidin-4-yl]methanol
CID 134698380
4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 134696150
4,7,8-trimethylquinoline-2-carboxylic acid
CID 82574760
2-methyl-4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinazoline
CID 134706927
8-methoxy-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline
CID 6456448
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4,8-dimethylquinoline
CID 108781202

Frequently Asked Questions

What is the IUPAC name of formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline?
The IUPAC name of formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline (CID 154915552) is formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline.
What is the SMILES notation for formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline?
The canonical SMILES for formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline is Cc1ccc2c(C)cc(N3CCCN(S(=O)(=O)N4CCCC4)CC3)nc2c1C.O=CO.
What is the InChIKey of formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline?
The InChIKey is FMLIZSVUWRKZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.CH2O2/c1-16-7-8-19-17(2)15-20(22-21(19)18(16)3)23-9-6-12-25(14-13-23)28(26,27)24-10-4-5-11-24;2-1-3/h7-8,15H,4-6,9-14H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline?
formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline has a molecular weight of 448.59 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4,7,8-trimethyl-2-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinoline is sourced from PubChem (CID 154915552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).