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

C42H50Cl2N6O4S — CID 69098939

IUPAC2-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
SMILESCC(C)COC(=O)N1CCCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C42H50Cl2N6O4S/c1-31(2)30-54-42(51)48-21-4-19-47(24-25-48)20-5-22-50-40-18-23-49(55(3,52)53)29-38(40)41(46-50)36-14-17-39(44)35(26-36)13-10-32-6-8-33(9-7-32)27-45-28-34-11-15-37(43)16-12-34/h6-9,11-12,14-17,26,31,45H,4-5,18-25,27-30H2,1-3H3
InChIKeyZUIRTBCOJGBAEH-UHFFFAOYSA-N
MW805.87 g/mol
LogP7.05
Rot. Bonds12

About 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

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 (PubChem CID 69098939) has the molecular formula C42H50Cl2N6O4S and a molecular weight of 805.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID69098939
Molecular FormulaC42H50Cl2N6O4S
Molecular Weight805.87 g/mol
Exact Mass804.30
IUPAC Name2-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
SMILESCC(C)COC(=O)N1CCCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C42H50Cl2N6O4S/c1-31(2)30-54-42(51)48-21-4-19-47(24-25-48)20-5-22-50-40-18-23-49(55(3,52)53)29-38(40)41(46-50)36-14-17-39(44)35(26-36)13-10-32-6-8-33(9-7-32)27-45-28-34-11-15-37(43)16-12-34/h6-9,11-12,14-17,26,31,45H,4-5,18-25,27-30H2,1-3H3
InChIKeyZUIRTBCOJGBAEH-UHFFFAOYSA-N
XLogP7.05
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COC(=O)N1CCCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 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?
The InChIKey is ZUIRTBCOJGBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2N6O4S/c1-31(2)30-54-42(51)48-21-4-19-47(24-25-48)20-5-22-50-40-18-23-49(55(3,52)53)29-38(40)41(46-50)36-14-17-39(44)35(26-36)13-10-32-6-8-33(9-7-32)27-45-28-34-11-15-37(43)16-12-34/h6-9,11-12,14-17,26,31,45H,4-5,18-25,27-30H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 805.87 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69098939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).