N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C26H23N7O — CID 138393065

IUPACN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIInChI=1S/C26H23N7O/c34-26(19-9-11-20(12-10-19)33-25-23(30-31-33)8-4-15-28-25)32(21-6-3-14-27-17-21)24-22-7-2-1-5-18(22)13-16-29-24/h1-2,4-5,7-13,15-16,21,27H,3,6,14,17H2/t21-/m1/s1
InChIKeyOJFPDXJBEQFIBQ-OAQYLSRUSA-N
MW449.52 g/mol
LogP3.76
Rot. Bonds4

About N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 138393065) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID138393065
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC NameN-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIInChI=1S/C26H23N7O/c34-26(19-9-11-20(12-10-19)33-25-23(30-31-33)8-4-15-28-25)32(21-6-3-14-27-17-21)24-22-7-2-1-5-18(22)13-16-29-24/h1-2,4-5,7-13,15-16,21,27H,3,6,14,17H2/t21-/m1/s1
InChIKeyOJFPDXJBEQFIBQ-OAQYLSRUSA-N
XLogP3.76
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 138393065) is N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1.
What is the InChIKey of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is OJFPDXJBEQFIBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23N7O/c34-26(19-9-11-20(12-10-19)33-25-23(30-31-33)8-4-15-28-25)32(21-6-3-14-27-17-21)24-22-7-2-1-5-18(22)13-16-29-24/h1-2,4-5,7-13,15-16,21,27H,3,6,14,17H2/t21-/m1/s1.
What are the key properties of N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 449.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 138393065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).