[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium

C39H43N10+ — CID 123736501

IUPAC[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium
SMILESCN1CC(c2cccc3c(-c4ccnc(N5CCC(C=[N+](C)C)C5)c4)[nH]nc23)C2(CCN(c3cc(-c4n[nH]c5ccccc45)ccn3)C2)C1
InChIInChI=1S/C39H43N10/c1-46(2)21-26-13-17-48(22-26)34-19-28(12-15-40-34)37-31-9-6-8-29(38(31)45-44-37)32-23-47(3)24-39(32)14-18-49(25-39)35-20-27(11-16-41-35)36-30-7-4-5-10-33(30)42-43-36/h4-12,15-16,19-21,26,32H,13-14,17-18,22-25H2,1-3H3,(H,42,43)(H,44,45)/q+1
InChIKeyDEZWRCGWNPQNDS-UHFFFAOYSA-N
MW651.84 g/mol
LogP5.66
Rot. Bonds6

About [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium

[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium (PubChem CID 123736501) has the molecular formula C39H43N10+ and a molecular weight of 651.84 g/mol. Its IUPAC name is [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium.

Molecular Properties

Compound Name[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium
PubChem CID123736501
Molecular FormulaC39H43N10+
Molecular Weight651.84 g/mol
Exact Mass651.37
IUPAC Name[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium
SMILESCN1CC(c2cccc3c(-c4ccnc(N5CCC(C=[N+](C)C)C5)c4)[nH]nc23)C2(CCN(c3cc(-c4n[nH]c5ccccc45)ccn3)C2)C1
InChIInChI=1S/C39H43N10/c1-46(2)21-26-13-17-48(22-26)34-19-28(12-15-40-34)37-31-9-6-8-29(38(31)45-44-37)32-23-47(3)24-39(32)14-18-49(25-39)35-20-27(11-16-41-35)36-30-7-4-5-10-33(30)42-43-36/h4-12,15-16,19-21,26,32H,13-14,17-18,22-25H2,1-3H3,(H,42,43)(H,44,45)/q+1
InChIKeyDEZWRCGWNPQNDS-UHFFFAOYSA-N
XLogP5.66
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium with MolForge

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Related Compounds

3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401
US10485800, Cmpd ID FS
CID 54765268
(R)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)pyrrolidin-3-amine
CID 71253906
5-(1-ethylpyrazol-4-yl)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 71253958
4-(4-(5-(1-Methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90401078
5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridin-3-yl)-1H-indazole
CID 46890954
7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidine
CID 44227694
3-(1H-indazol-4-yl)-7-(8-isopropyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidine
CID 45486224
2-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 49836646
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836648

Frequently Asked Questions

What is the IUPAC name of [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The IUPAC name of [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium (CID 123736501) is [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium.
What is the SMILES notation for [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The canonical SMILES for [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium is CN1CC(c2cccc3c(-c4ccnc(N5CCC(C=[N+](C)C)C5)c4)[nH]nc23)C2(CCN(c3cc(-c4n[nH]c5ccccc45)ccn3)C2)C1.
What is the InChIKey of [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The InChIKey is DEZWRCGWNPQNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N10/c1-46(2)21-26-13-17-48(22-26)34-19-28(12-15-40-34)37-31-9-6-8-29(38(31)45-44-37)32-23-47(3)24-39(32)14-18-49(25-39)35-20-27(11-16-41-35)36-30-7-4-5-10-33(30)42-43-36/h4-12,15-16,19-21,26,32H,13-14,17-18,22-25H2,1-3H3,(H,42,43)(H,44,45)/q+1.
What are the key properties of [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
[1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium has a molecular weight of 651.84 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[7-[2-[4-(1H-indazol-3-yl)-2-pyridinyl]-7-methyl-2,7-diazaspiro[4.4]nonan-9-yl]-2H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-yl]methylidene-dimethylazanium is sourced from PubChem (CID 123736501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).