N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine

C22H21N7O2 — CID 123512905

IUPACN-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine
SMILESCOCCOc1ncccc1Nc1cnc2[nH]n(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C22H21N7O2/c1-30-10-11-31-22-18(5-3-9-24-22)26-19-13-25-20-21(27-19)29(28-20)14-15-6-7-17-16(12-15)4-2-8-23-17/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyJWPKSTVRYTXTRW-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.52
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine

N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine (PubChem CID 123512905) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine
PubChem CID123512905
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC NameN-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine
SMILESCOCCOc1ncccc1Nc1cnc2[nH]n(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C22H21N7O2/c1-30-10-11-31-22-18(5-3-9-24-22)26-19-13-25-20-21(27-19)29(28-20)14-15-6-7-17-16(12-15)4-2-8-23-17/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyJWPKSTVRYTXTRW-UHFFFAOYSA-N
XLogP3.52
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine with MolForge

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Related Compounds

2-(2-methoxyethoxy)-N-quinolin-6-ylpyridine-3-carboxamide
CID 60573798
3-diazenyl-6-N-[4-(2-methoxyethoxy)-3-pyridinyl]-2-N-(quinolin-6-ylmethyl)pyrazine-2,6-diamine
CID 139321349
methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate
CID 175621530
6-(2-methoxyethylsulfanylmethyl)quinoline
CID 136532204
4-methoxy-N-(quinolin-6-ylmethyl)butan-2-amine
CID 62733913
N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
CID 175621557
2-methyl-1-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]propan-2-ol
CID 59341867
2-(2-methoxyethoxy)-N-quinolin-3-ylpyridine-3-carboxamide
CID 60566317
5-N-[4-(2-methoxyethylamino)-2-pyridinyl]-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine
CID 139321354
N-(2-methoxy-4-pyridinyl)-3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 167146850
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
5-bromo-1-(quinolin-6-ylmethyl)-1,2,4-triazol-3-amine
CID 103098719

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine?
The IUPAC name of N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine (CID 123512905) is N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine?
The canonical SMILES for N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine is COCCOc1ncccc1Nc1cnc2[nH]n(Cc3ccc4ncccc4c3)c2n1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine?
The InChIKey is JWPKSTVRYTXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-30-10-11-31-22-18(5-3-9-24-22)26-19-13-25-20-21(27-19)29(28-20)14-15-6-7-17-16(12-15)4-2-8-23-17/h2-9,12-13H,10-11,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine?
N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine has a molecular weight of 415.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-3-pyridinyl]-8-(quinolin-6-ylmethyl)-2,5,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-amine is sourced from PubChem (CID 123512905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).