3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide

C27H26ClN5O2 — CID 146421107

IUPAC3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCC(c1ccccn1)N1CCOCC1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1
InChIInChI=1S/C27H26ClN5O2/c28-21-8-7-19-9-11-30-26(23(19)17-21)32-22-5-3-4-20(16-22)27(34)31-18-25(24-6-1-2-10-29-24)33-12-14-35-15-13-33/h1-11,16-17,25H,12-15,18H2,(H,30,32)(H,31,34)
InChIKeyGUVJQLHDARQALU-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.83
Rot. Bonds7

About 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide

3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide (PubChem CID 146421107) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide
PubChem CID146421107
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCC(c1ccccn1)N1CCOCC1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1
InChIInChI=1S/C27H26ClN5O2/c28-21-8-7-19-9-11-30-26(23(19)17-21)32-22-5-3-4-20(16-22)27(34)31-18-25(24-6-1-2-10-29-24)33-12-14-35-15-13-33/h1-11,16-17,25H,12-15,18H2,(H,30,32)(H,31,34)
InChIKeyGUVJQLHDARQALU-UHFFFAOYSA-N
XLogP4.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide (CID 146421107) is 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide is O=C(NCC(c1ccccn1)N1CCOCC1)c1cccc(Nc2nccc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide?
The InChIKey is GUVJQLHDARQALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-21-8-7-19-9-11-30-26(23(19)17-21)32-22-5-3-4-20(16-22)27(34)31-18-25(24-6-1-2-10-29-24)33-12-14-35-15-13-33/h1-11,16-17,25H,12-15,18H2,(H,30,32)(H,31,34).
What are the key properties of 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide?
3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide has a molecular weight of 487.99 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroisoquinolin-1-yl)amino]-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 146421107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).