N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide

C20H21N5O — CID 6416946

IUPACN-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc2c(n1)[nH]c1ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21N5O/c26-18(20-8-11-5-12(9-20)7-13(6-11)10-20)23-19-22-17-16(24-25-19)14-3-1-2-4-15(14)21-17/h1-4,11-13H,5-10H2,(H2,21,22,23,25,26)
InChIKeyIKIMDSIDSXXWNI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.66
Rot. Bonds2

About N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide

N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide (PubChem CID 6416946) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide
PubChem CID6416946
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc2c(n1)[nH]c1ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21N5O/c26-18(20-8-11-5-12(9-20)7-13(6-11)10-20)23-19-22-17-16(24-25-19)14-3-1-2-4-15(14)21-17/h1-4,11-13H,5-10H2,(H2,21,22,23,25,26)
InChIKeyIKIMDSIDSXXWNI-UHFFFAOYSA-N
XLogP3.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide?
The IUPAC name of N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide (CID 6416946) is N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide is O=C(Nc1nnc2c(n1)[nH]c1ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide?
The InChIKey is IKIMDSIDSXXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c26-18(20-8-11-5-12(9-20)7-13(6-11)10-20)23-19-22-17-16(24-25-19)14-3-1-2-4-15(14)21-17/h1-4,11-13H,5-10H2,(H2,21,22,23,25,26).
What are the key properties of N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide?
N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)adamantane-1-carboxamide is sourced from PubChem (CID 6416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).