2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C32H40Cl2N6O4 — CID 71082096

IUPAC2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc(Cl)c(CNCCCO)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C32H40Cl2N6O4/c1-21-20-44-15-13-38(21)10-3-11-40-29-8-12-39(32(43)31(35)42)19-26(29)30(37-40)23-5-7-28(34)25(17-23)22-4-6-27(33)24(16-22)18-36-9-2-14-41/h4-7,16-17,21,36,41H,2-3,8-15,18-20H2,1H3,(H2,35,42)/t21-/m0/s1
InChIKeyKQHMDDXJVMJFBN-NRFANRHFSA-N
MW643.62 g/mol
LogP3.48
Rot. Bonds11

About 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 71082096) has the molecular formula C32H40Cl2N6O4 and a molecular weight of 643.62 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID71082096
Molecular FormulaC32H40Cl2N6O4
Molecular Weight643.62 g/mol
Exact Mass642.25
IUPAC Name2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc(Cl)c(CNCCCO)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C32H40Cl2N6O4/c1-21-20-44-15-13-38(21)10-3-11-40-29-8-12-39(32(43)31(35)42)19-26(29)30(37-40)23-5-7-28(34)25(17-23)22-4-6-27(33)24(16-22)18-36-9-2-14-41/h4-7,16-17,21,36,41H,2-3,8-15,18-20H2,1H3,(H2,35,42)/t21-/m0/s1
InChIKeyKQHMDDXJVMJFBN-NRFANRHFSA-N
XLogP3.48
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 71082096) is 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc(Cl)c(CNCCCO)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is KQHMDDXJVMJFBN-NRFANRHFSA-N. The full InChI is InChI=1S/C32H40Cl2N6O4/c1-21-20-44-15-13-38(21)10-3-11-40-29-8-12-39(32(43)31(35)42)19-26(29)30(37-40)23-5-7-28(34)25(17-23)22-4-6-27(33)24(16-22)18-36-9-2-14-41/h4-7,16-17,21,36,41H,2-3,8-15,18-20H2,1H3,(H2,35,42)/t21-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 643.62 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[4-chloro-3-[(3-hydroxypropylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 71082096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).