4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine

C40H44N6O6S — CID 173174212

IUPAC4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(C=O)CC1.Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1
InChIInChI=1S/C28H31N5O3.C7H8O3S.C5H5N/c1-19-15-22(8-7-21(19)9-10-26(35)32-13-11-20(18-34)12-14-32)28(36)33-17-23-16-29-31(2)27(23)30-24-5-3-4-6-25(24)33;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h3-8,15-16,18,20,30H,9-14,17H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H
InChIKeyMRRLASNOIVGSDD-UHFFFAOYSA-N
MW736.90 g/mol
LogP6.33
Rot. Bonds6

About 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine

4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine (PubChem CID 173174212) has the molecular formula C40H44N6O6S and a molecular weight of 736.90 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
PubChem CID173174212
Molecular FormulaC40H44N6O6S
Molecular Weight736.90 g/mol
Exact Mass736.30
IUPAC Name4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(C=O)CC1.Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1
InChIInChI=1S/C28H31N5O3.C7H8O3S.C5H5N/c1-19-15-22(8-7-21(19)9-10-26(35)32-13-11-20(18-34)12-14-32)28(36)33-17-23-16-29-31(2)27(23)30-24-5-3-4-6-25(24)33;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h3-8,15-16,18,20,30H,9-14,17H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H
InChIKeyMRRLASNOIVGSDD-UHFFFAOYSA-N
XLogP6.33
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172735905
CID 172735905
1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736052
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135735998
3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one;3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-methylphenyl]-1-piperazin-1-ylpropan-1-one
CID 159112650
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 135916069
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402
1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane
CID 143189008
CID 156588583
CID 156588583
4-(1H-imidazol-2-ylmethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135514652

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine (CID 173174212) is 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CCC(=O)N1CCC(C=O)CC1.Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine?
The InChIKey is MRRLASNOIVGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C7H8O3S.C5H5N/c1-19-15-22(8-7-21(19)9-10-26(35)32-13-11-20(18-34)12-14-32)28(36)33-17-23-16-29-31(2)27(23)30-24-5-3-4-6-25(24)33;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h3-8,15-16,18,20,30H,9-14,17H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H.
What are the key properties of 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine?
4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine has a molecular weight of 736.90 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine is sourced from PubChem (CID 173174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).