N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

C31H34ClN5O2 — CID 137349272

IUPACN-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
SMILESCc1nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2n2c(-c3cc(OCC(C)C)ccc3Cl)nnc12
InChIInChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)
InChIKeyHLCSPSNDQLWXBW-UHFFFAOYSA-N
MW544.10 g/mol
LogP6.64
Rot. Bonds6

About N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide (PubChem CID 137349272) has the molecular formula C31H34ClN5O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
PubChem CID137349272
Molecular FormulaC31H34ClN5O2
Molecular Weight544.10 g/mol
Exact Mass543.24
IUPAC NameN-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
SMILESCc1nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2n2c(-c3cc(OCC(C)C)ccc3Cl)nnc12
InChIInChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)
InChIKeyHLCSPSNDQLWXBW-UHFFFAOYSA-N
XLogP6.64
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide (CID 137349272) is N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide is Cc1nc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2n2c(-c3cc(OCC(C)C)ccc3Cl)nnc12.
What is the InChIKey of N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
The InChIKey is HLCSPSNDQLWXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38).
What are the key properties of N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide?
N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 137349272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).