8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one

C41H50Cl2N13O3+ — CID 91224608

IUPAC8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
SMILESCC(=O)N1CCC(n2cc(Nc3cc(NC4(Nc5cc(Nc6cnn(C7CCN(C(C)=O)CC7)c6)ncc5Cl)C=CC=C5CC[N+](C)(C)C(=O)C54)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C41H50Cl2N13O3/c1-26(57)52-13-7-31(8-14-52)54-24-29(20-46-54)48-37-18-35(33(42)22-44-37)50-41(12-5-6-28-11-17-56(3,4)40(59)39(28)41)51-36-19-38(45-23-34(36)43)49-30-21-47-55(25-30)32-9-15-53(16-10-32)27(2)58/h5-6,12,18-25,31-32,39H,7-11,13-17H2,1-4H3,(H2,44,48,50)(H2,45,49,51)/q+1
InChIKeyGUWOAPXODCKYBO-UHFFFAOYSA-N
MW843.84 g/mol
LogP6.37
Rot. Bonds10

About 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one

8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one (PubChem CID 91224608) has the molecular formula C41H50Cl2N13O3+ and a molecular weight of 843.84 g/mol. Its IUPAC name is 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one.

Molecular Properties

Compound Name8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
PubChem CID91224608
Molecular FormulaC41H50Cl2N13O3+
Molecular Weight843.84 g/mol
Exact Mass842.35
IUPAC Name8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one
SMILESCC(=O)N1CCC(n2cc(Nc3cc(NC4(Nc5cc(Nc6cnn(C7CCN(C(C)=O)CC7)c6)ncc5Cl)C=CC=C5CC[N+](C)(C)C(=O)C54)c(Cl)cn3)cn2)CC1
InChIInChI=1S/C41H50Cl2N13O3/c1-26(57)52-13-7-31(8-14-52)54-24-29(20-46-54)48-37-18-35(33(42)22-44-37)50-41(12-5-6-28-11-17-56(3,4)40(59)39(28)41)51-36-19-38(45-23-34(36)43)49-30-21-47-55(25-30)32-9-15-53(16-10-32)27(2)58/h5-6,12,18-25,31-32,39H,7-11,13-17H2,1-4H3,(H2,44,48,50)(H2,45,49,51)/q+1
InChIKeyGUWOAPXODCKYBO-UHFFFAOYSA-N
XLogP6.37
TPSA167.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.84
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The IUPAC name of 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one (CID 91224608) is 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one.
What is the SMILES notation for 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The canonical SMILES for 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one is CC(=O)N1CCC(n2cc(Nc3cc(NC4(Nc5cc(Nc6cnn(C7CCN(C(C)=O)CC7)c6)ncc5Cl)C=CC=C5CC[N+](C)(C)C(=O)C54)c(Cl)cn3)cn2)CC1.
What is the InChIKey of 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
The InChIKey is GUWOAPXODCKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50Cl2N13O3/c1-26(57)52-13-7-31(8-14-52)54-24-29(20-46-54)48-37-18-35(33(42)22-44-37)50-41(12-5-6-28-11-17-56(3,4)40(59)39(28)41)51-36-19-38(45-23-34(36)43)49-30-21-47-55(25-30)32-9-15-53(16-10-32)27(2)58/h5-6,12,18-25,31-32,39H,7-11,13-17H2,1-4H3,(H2,44,48,50)(H2,45,49,51)/q+1.
What are the key properties of 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one?
8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one has a molecular weight of 843.84 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis[[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-chloro-4-pyridinyl]amino]-2,2-dimethyl-4,8a-dihydro-3H-isoquinolin-2-ium-1-one is sourced from PubChem (CID 91224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).