N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C22H20ClN5O — CID 67481494

IUPACN-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCOc1cc(Cl)ccc1-c1cccn2nc(Nc3ccc4c(c3)CCNC4)nc12
InChIInChI=1S/C22H20ClN5O/c1-29-20-12-16(23)5-7-18(20)19-3-2-10-28-21(19)26-22(27-28)25-17-6-4-15-13-24-9-8-14(15)11-17/h2-7,10-12,24H,8-9,13H2,1H3,(H,25,27)
InChIKeyNVMFMVHTUNOIPX-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.45
Rot. Bonds4

About N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 67481494) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound NameN-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID67481494
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCOc1cc(Cl)ccc1-c1cccn2nc(Nc3ccc4c(c3)CCNC4)nc12
InChIInChI=1S/C22H20ClN5O/c1-29-20-12-16(23)5-7-18(20)19-3-2-10-28-21(19)26-22(27-28)25-17-6-4-15-13-24-9-8-14(15)11-17/h2-7,10-12,24H,8-9,13H2,1H3,(H,25,27)
InChIKeyNVMFMVHTUNOIPX-UHFFFAOYSA-N
XLogP4.45
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 67481494) is N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is COc1cc(Cl)ccc1-c1cccn2nc(Nc3ccc4c(c3)CCNC4)nc12.
What is the InChIKey of N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is NVMFMVHTUNOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-29-20-12-16(23)5-7-18(20)19-3-2-10-28-21(19)26-22(27-28)25-17-6-4-15-13-24-9-8-14(15)11-17/h2-7,10-12,24H,8-9,13H2,1H3,(H,25,27).
What are the key properties of N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 405.89 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(4-chloro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 67481494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).