1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone

C29H31N5O2 — CID 140752319

IUPAC1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CC5CC5C4)cc32)cc1
InChIInChI=1S/C29H31N5O2/c1-19-28(26(35)18-32-10-4-3-5-11-32)29-25(34(19)24-8-6-23(30-2)7-9-24)12-20(15-31-29)13-27(36)33-16-21-14-22(21)17-33/h6-9,12,15,21-22H,3-5,10-11,13-14,16-18H2,1H3
InChIKeyMCBQZCNDDKWQBH-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone (PubChem CID 140752319) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone
PubChem CID140752319
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CC5CC5C4)cc32)cc1
InChIInChI=1S/C29H31N5O2/c1-19-28(26(35)18-32-10-4-3-5-11-32)29-25(34(19)24-8-6-23(30-2)7-9-24)12-20(15-31-29)13-27(36)33-16-21-14-22(21)17-33/h6-9,12,15,21-22H,3-5,10-11,13-14,16-18H2,1H3
InChIKeyMCBQZCNDDKWQBH-UHFFFAOYSA-N
XLogP4.57
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indolyl)-2-oxoacetamide
CID 6604789
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280227
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone (CID 140752319) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N4CC5CC5C4)cc32)cc1.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone?
The InChIKey is MCBQZCNDDKWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19-28(26(35)18-32-10-4-3-5-11-32)29-25(34(19)24-8-6-23(30-2)7-9-24)12-20(15-31-29)13-27(36)33-16-21-14-22(21)17-33/h6-9,12,15,21-22H,3-5,10-11,13-14,16-18H2,1H3.
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone?
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone has a molecular weight of 481.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 140752319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).