N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide

C26H25N5O2 — CID 121393147

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)ccc21
InChIInChI=1S/C26H25N5O2/c1-31-8-9-33-24-13-17(3-5-23(24)31)10-19-12-21(16-28-14-19)26(32)30-15-18-2-4-22-20(11-18)6-7-29-25(22)27/h2-7,11-14,16H,8-10,15H2,1H3,(H2,27,29)(H,30,32)
InChIKeyJXTLOXNAUILARA-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.56
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide (PubChem CID 121393147) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide
PubChem CID121393147
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCOc2cc(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)ccc21
InChIInChI=1S/C26H25N5O2/c1-31-8-9-33-24-13-17(3-5-23(24)31)10-19-12-21(16-28-14-19)26(32)30-15-18-2-4-22-20(11-18)6-7-29-25(22)27/h2-7,11-14,16H,8-10,15H2,1H3,(H2,27,29)(H,30,32)
InChIKeyJXTLOXNAUILARA-UHFFFAOYSA-N
XLogP3.56
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide (CID 121393147) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide is CN1CCOc2cc(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)ccc21.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide?
The InChIKey is JXTLOXNAUILARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-31-8-9-33-24-13-17(3-5-23(24)31)10-19-12-21(16-28-14-19)26(32)30-15-18-2-4-22-20(11-18)6-7-29-25(22)27/h2-7,11-14,16H,8-10,15H2,1H3,(H2,27,29)(H,30,32).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).