5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide

C51H37Cl2N9O4 — CID 123263732

IUPAC5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ncc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C51H37Cl2N9O4/c1-28(40-25-31-12-8-19-38(52)43(31)50(65)61(40)34-15-5-4-6-16-34)57-48(63)37-27-56-45(36-18-10-21-54-46(36)37)33-14-7-17-35(24-33)62-41(26-32-13-9-20-39(53)44(32)51(62)66)29(2)58-49(64)42-30(3)59-60-23-11-22-55-47(42)60/h4-29H,1-3H3,(H,57,63)(H,58,64)
InChIKeyLSZNYGXRLAQTKE-UHFFFAOYSA-N
MW910.82 g/mol
LogP9.54
Rot. Bonds9

About 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide

5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 123263732) has the molecular formula C51H37Cl2N9O4 and a molecular weight of 910.82 g/mol. Its IUPAC name is 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
PubChem CID123263732
Molecular FormulaC51H37Cl2N9O4
Molecular Weight910.82 g/mol
Exact Mass909.23
IUPAC Name5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ncc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C51H37Cl2N9O4/c1-28(40-25-31-12-8-19-38(52)43(31)50(65)61(40)34-15-5-4-6-16-34)57-48(63)37-27-56-45(36-18-10-21-54-46(36)37)33-14-7-17-35(24-33)62-41(26-32-13-9-20-39(53)44(32)51(62)66)29(2)58-49(64)42-30(3)59-60-23-11-22-55-47(42)60/h4-29H,1-3H3,(H,57,63)(H,58,64)
InChIKeyLSZNYGXRLAQTKE-UHFFFAOYSA-N
XLogP9.54
TPSA158.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.82
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220
4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
CID 25242643
N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155516849
4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 155517795
N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155523628
4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 155531701
N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155533540
N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155543476
4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 155548847
4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 155552465

Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?
The IUPAC name of 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide (CID 123263732) is 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?
The canonical SMILES for 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ncc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncccc23)c1.
What is the InChIKey of 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?
The InChIKey is LSZNYGXRLAQTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37Cl2N9O4/c1-28(40-25-31-12-8-19-38(52)43(31)50(65)61(40)34-15-5-4-6-16-34)57-48(63)37-27-56-45(36-18-10-21-54-46(36)37)33-14-7-17-35(24-33)62-41(26-32-13-9-20-39(53)44(32)51(62)66)29(2)58-49(64)42-30(3)59-60-23-11-22-55-47(42)60/h4-29H,1-3H3,(H,57,63)(H,58,64).
What are the key properties of 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide?
5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 910.82 g/mol, XLogP of 9.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[8-chloro-3-[1-[(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-1-oxoisoquinolin-2-yl]phenyl]-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 123263732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).