bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)

C90H96Cl4N24O8 — CID 159408456

IUPACbis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)
SMILESCNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.CNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C
InChIInChI=1S/2C23H25ClN6O2.2C22H23ClN6O2/c2*1-14(26-22(31)19-15(2)27-30-10-6-9-25-21(19)30)18-13-16-7-5-8-17(24)20(16)23(32)29(18)12-11-28(3)4;2*1-13(26-21(30)18-14(2)27-29-10-5-8-25-20(18)29)17-12-15-6-4-7-16(23)19(15)22(31)28(17)11-9-24-3/h2*5-10,13-14H,11-12H2,1-4H3,(H,26,31);2*4-8,10,12-13,24H,9,11H2,1-3H3,(H,26,30)/t2*14-;2*13-/m0000/s1
InChIKeyLOGPECKTPDZNSD-CRFFZDDZSA-N
MW1783.73 g/mol
LogP11.55
Rot. Bonds24

About bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)

bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) (PubChem CID 159408456) has the molecular formula C90H96Cl4N24O8 and a molecular weight of 1783.73 g/mol. Its IUPAC name is bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide).

Molecular Properties

Compound Namebis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)
PubChem CID159408456
Molecular FormulaC90H96Cl4N24O8
Molecular Weight1783.73 g/mol
Exact Mass1780.66
IUPAC Namebis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)
SMILESCNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.CNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C
InChIInChI=1S/2C23H25ClN6O2.2C22H23ClN6O2/c2*1-14(26-22(31)19-15(2)27-30-10-6-9-25-21(19)30)18-13-16-7-5-8-17(24)20(16)23(32)29(18)12-11-28(3)4;2*1-13(26-21(30)18-14(2)27-29-10-5-8-25-20(18)29)17-12-15-6-4-7-16(23)19(15)22(31)28(17)11-9-24-3/h2*5-10,13-14H,11-12H2,1-4H3,(H,26,31);2*4-8,10,12-13,24H,9,11H2,1-3H3,(H,26,30)/t2*14-;2*13-/m0000/s1
InChIKeyLOGPECKTPDZNSD-CRFFZDDZSA-N
XLogP11.55
TPSA355.70 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.73
LogP ≤ 511.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)?
The IUPAC name of bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) (CID 159408456) is bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide).
What is the SMILES notation for bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)?
The canonical SMILES for bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) is CNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.CNCCn1c([C@H](C)NC(=O)c2c(C)nn3cccnc23)cc2cccc(Cl)c2c1=O.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1CCN(C)C.
What is the InChIKey of bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)?
The InChIKey is LOGPECKTPDZNSD-CRFFZDDZSA-N. The full InChI is InChI=1S/2C23H25ClN6O2.2C22H23ClN6O2/c2*1-14(26-22(31)19-15(2)27-30-10-6-9-25-21(19)30)18-13-16-7-5-8-17(24)20(16)23(32)29(18)12-11-28(3)4;2*1-13(26-21(30)18-14(2)27-29-10-5-8-25-20(18)29)17-12-15-6-4-7-16(23)19(15)22(31)28(17)11-9-24-3/h2*5-10,13-14H,11-12H2,1-4H3,(H,26,31);2*4-8,10,12-13,24H,9,11H2,1-3H3,(H,26,30)/t2*14-;2*13-/m0000/s1.
What are the key properties of bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide)?
bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) has a molecular weight of 1783.73 g/mol, XLogP of 11.55, 24 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1S)-1-[8-chloro-2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide);bis(N-[(1S)-1-[8-chloro-2-[2-(methylamino)ethyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide) is sourced from PubChem (CID 159408456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).