3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide

C68H52Cl3N13O6 — CID 123918397

IUPAC3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1cccc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2cnc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(-c4ccc(C(=O)NC(C)c5cc6cccc(Cl)c6c(=O)n5-c5ccccc5)c(N)n4)c3)c(N)n2)c1
InChIInChI=1S/C68H52Cl3N13O6/c1-35(53-31-40-15-9-22-47(69)57(40)66(88)82(53)43-18-5-4-6-19-43)76-63(85)46-27-28-50(80-61(46)73)38-13-7-20-44(29-38)83-55(33-42-17-11-24-49(71)59(42)67(83)89)37(3)78-65(87)60-62(74)81-52(34-75-60)39-14-8-21-45(30-39)84-54(32-41-16-10-23-48(70)58(41)68(84)90)36(2)77-64(86)51-25-12-26-56(72)79-51/h4-37H,1-3H3,(H2,72,79)(H2,73,80)(H2,74,81)(H,76,85)(H,77,86)(H,78,87)
InChIKeyUZPJUZJJIXUEJN-UHFFFAOYSA-N
MW1253.61 g/mol
LogP11.69
Rot. Bonds14

About 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide

3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 123918397) has the molecular formula C68H52Cl3N13O6 and a molecular weight of 1253.61 g/mol. Its IUPAC name is 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide
PubChem CID123918397
Molecular FormulaC68H52Cl3N13O6
Molecular Weight1253.61 g/mol
Exact Mass1251.32
IUPAC Name3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1cccc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2cnc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(-c4ccc(C(=O)NC(C)c5cc6cccc(Cl)c6c(=O)n5-c5ccccc5)c(N)n4)c3)c(N)n2)c1
InChIInChI=1S/C68H52Cl3N13O6/c1-35(53-31-40-15-9-22-47(69)57(40)66(88)82(53)43-18-5-4-6-19-43)76-63(85)46-27-28-50(80-61(46)73)38-13-7-20-44(29-38)83-55(33-42-17-11-24-49(71)59(42)67(83)89)37(3)78-65(87)60-62(74)81-52(34-75-60)39-14-8-21-45(30-39)84-54(32-41-16-10-23-48(70)58(41)68(84)90)36(2)77-64(86)51-25-12-26-56(72)79-51/h4-37H,1-3H3,(H2,72,79)(H2,73,80)(H2,74,81)(H,76,85)(H,77,86)(H,78,87)
InChIKeyUZPJUZJJIXUEJN-UHFFFAOYSA-N
XLogP11.69
TPSA282.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.61
LogP ≤ 511.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

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3-amino-6-[3-[(2-chloro-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650841
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide (CID 123918397) is 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide is CC(NC(=O)c1cccc(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2cnc(C(=O)NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(-c4ccc(C(=O)NC(C)c5cc6cccc(Cl)c6c(=O)n5-c5ccccc5)c(N)n4)c3)c(N)n2)c1.
What is the InChIKey of 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is UZPJUZJJIXUEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52Cl3N13O6/c1-35(53-31-40-15-9-22-47(69)57(40)66(88)82(53)43-18-5-4-6-19-43)76-63(85)46-27-28-50(80-61(46)73)38-13-7-20-44(29-38)83-55(33-42-17-11-24-49(71)59(42)67(83)89)37(3)78-65(87)60-62(74)81-52(34-75-60)39-14-8-21-45(30-39)84-54(32-41-16-10-23-48(70)58(41)68(84)90)36(2)77-64(86)51-25-12-26-56(72)79-51/h4-37H,1-3H3,(H2,72,79)(H2,73,80)(H2,74,81)(H,76,85)(H,77,86)(H,78,87).
What are the key properties of 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 1253.61 g/mol, XLogP of 11.69, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[2-[3-[6-amino-5-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylcarbamoyl]-2-pyridinyl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-5-[3-[3-[1-[(6-aminopyridine-2-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123918397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).