3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

C27H24N6O2 — CID 166097121

IUPAC3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCOc1cccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C=O)C5C4)nc3)c12
InChIInChI=1S/C27H24N6O2/c1-31-12-21-17(5-3-7-23(21)29-31)26-18-6-4-8-24(35-2)27(18)33(30-26)16-9-10-25(28-11-16)32-13-19-20(14-32)22(19)15-34/h3-12,15,19-20,22H,13-14H2,1-2H3
InChIKeyDTDQXTBYPXXAPT-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.86
Rot. Bonds5

About 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde

3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 166097121) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID166097121
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCOc1cccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C=O)C5C4)nc3)c12
InChIInChI=1S/C27H24N6O2/c1-31-12-21-17(5-3-7-23(21)29-31)26-18-6-4-8-24(35-2)27(18)33(30-26)16-9-10-25(28-11-16)32-13-19-20(14-32)22(19)15-34/h3-12,15,19-20,22H,13-14H2,1-2H3
InChIKeyDTDQXTBYPXXAPT-UHFFFAOYSA-N
XLogP3.86
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-[6-(hydroxymethyl)-7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 166055027
tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 166055025
6-chloro-5-fluoro-7-methyl-1-[6-[(5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-3-(2-methylindazol-4-yl)indazole;formic acid
CID 171533512
1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 166054945
1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]piperidine-4-sulfonamide
CID 166055045
N-methyl-N-[1-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 166054951
1,3-dimethyl-8-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166055001
1-[5-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171533720
7-ethyl-1-(6-fluoro-3-pyridinyl)-3-(2-methylindazol-4-yl)indazole
CID 166055011
1-[4-[5-[3-(6-fluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 171533639
4-[[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]amino]pyrrolidin-2-one
CID 166054981
1-(6-fluoro-3-pyridinyl)-6-iodo-7-methyl-3-(2-methylindazol-4-yl)indazole
CID 166055048

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde (CID 166097121) is 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is COc1cccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C=O)C5C4)nc3)c12.
What is the InChIKey of 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is DTDQXTBYPXXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-31-12-21-17(5-3-7-23(21)29-31)26-18-6-4-8-24(35-2)27(18)33(30-26)16-9-10-25(28-11-16)32-13-19-20(14-32)22(19)15-34/h3-12,15,19-20,22H,13-14H2,1-2H3.
What are the key properties of 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde?
3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 464.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-methoxy-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 166097121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).