[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate

C37H41N10O5+ — CID 87548335

IUPAC[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C27H26N4O4.C10H15N6O/c1-34-24-8-4-3-7-19(24)22-16-29-25-20(22)14-18(15-28-25)17-9-10-23(30-27(33)35-2)21(13-17)26(32)31-11-5-6-12-31;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3,(H,28,29)(H,30,33);5-7H,1-4H3/q;+1
InChIKeyQSHZDDXFYRMCKO-UHFFFAOYSA-N
MW705.80 g/mol
LogP4.76
Rot. Bonds6

About [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate

[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate (PubChem CID 87548335) has the molecular formula C37H41N10O5+ and a molecular weight of 705.80 g/mol. Its IUPAC name is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate
PubChem CID87548335
Molecular FormulaC37H41N10O5+
Molecular Weight705.80 g/mol
Exact Mass705.33
IUPAC Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C27H26N4O4.C10H15N6O/c1-34-24-8-4-3-7-19(24)22-16-29-25-20(22)14-18(15-28-25)17-9-10-23(30-27(33)35-2)21(13-17)26(32)31-11-5-6-12-31;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3,(H,28,29)(H,30,33);5-7H,1-4H3/q;+1
InChIKeyQSHZDDXFYRMCKO-UHFFFAOYSA-N
XLogP4.76
TPSA155.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.80
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 16739128
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CID 25024497
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CID 117871960
CID 118355182
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CID 170672829
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CID 170672923
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CID 170673174
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CID 177375632
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CID 16811400
CID 16811400

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate (CID 87548335) is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate is CN(C)C(On1nnc2cccnc21)=[N+](C)C.COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCCC1.
What is the InChIKey of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The InChIKey is QSHZDDXFYRMCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4.C10H15N6O/c1-34-24-8-4-3-7-19(24)22-16-29-25-20(22)14-18(15-28-25)17-9-10-23(30-27(33)35-2)21(13-17)26(32)31-11-5-6-12-31;1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3,(H,28,29)(H,30,33);5-7H,1-4H3/q;+1.
What are the key properties of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate has a molecular weight of 705.80 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 87548335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).