1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

C42H48Cl2N6O2S — CID 69320510

IUPAC1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C42H48Cl2N6O2S/c1-53(51,52)49-23-20-41-39(31-49)42(46-50(41)22-5-21-47-24-26-48(27-25-47)38-6-3-2-4-7-38)36-16-19-40(44)35(28-36)15-12-32-8-10-33(11-9-32)29-45-30-34-13-17-37(43)18-14-34/h2-4,6-11,13-14,16-19,28,45H,5,12,15,20-27,29-31H2,1H3
InChIKeyBSPOWZUFEMOURX-UHFFFAOYSA-N
MW771.86 g/mol
LogP7.46
Rot. Bonds14

About 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (PubChem CID 69320510) has the molecular formula C42H48Cl2N6O2S and a molecular weight of 771.86 g/mol. Its IUPAC name is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
PubChem CID69320510
Molecular FormulaC42H48Cl2N6O2S
Molecular Weight771.86 g/mol
Exact Mass770.29
IUPAC Name1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C42H48Cl2N6O2S/c1-53(51,52)49-23-20-41-39(31-49)42(46-50(41)22-5-21-47-24-26-48(27-25-47)38-6-3-2-4-7-38)36-16-19-40(44)35(28-36)15-12-32-8-10-33(11-9-32)29-45-30-34-13-17-37(43)18-14-34/h2-4,6-11,13-14,16-19,28,45H,5,12,15,20-27,29-31H2,1H3
InChIKeyBSPOWZUFEMOURX-UHFFFAOYSA-N
XLogP7.46
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine with MolForge

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Related Compounds

[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone
CID 69099402
1-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-amine
CID 69099400
N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzenesulfonamide
CID 68906250
4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide
CID 25024978
3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide
CID 71081960
1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
CID 59780647
2-methylpropyl 4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]-1,4-diazepane-1-carboxylate
CID 69098939
2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid
CID 70294043
N-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methyl]methanesulfonamide
CID 59780615
2-[[3-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]ethanol
CID 69099245
N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine
CID 25024983
methyl (2R)-2-[[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methylamino]-2-phenylacetate
CID 45482861

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The IUPAC name of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (CID 69320510) is 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The canonical SMILES for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
The InChIKey is BSPOWZUFEMOURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2N6O2S/c1-53(51,52)49-23-20-41-39(31-49)42(46-50(41)22-5-21-47-24-26-48(27-25-47)38-6-3-2-4-7-38)36-16-19-40(44)35(28-36)15-12-32-8-10-33(11-9-32)29-45-30-34-13-17-37(43)18-14-34/h2-4,6-11,13-14,16-19,28,45H,5,12,15,20-27,29-31H2,1H3.
What are the key properties of 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?
1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine has a molecular weight of 771.86 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is sourced from PubChem (CID 69320510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).