1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C27H24N4O3S — CID 142160195

IUPAC1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)c1
InChIInChI=1S/C27H24N4O3S/c1-17-13-21(35-15-17)19-7-10-28-23-20(14-29-22(19)23)24(32)26(34)31-12-11-30(16-27(31)8-9-27)25(33)18-5-3-2-4-6-18/h2-7,10,13-15,29H,8-9,11-12,16H2,1H3
InChIKeyVVDQSFUZFHKSRY-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.30
Rot. Bonds4

About 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 142160195) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID142160195
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)c1
InChIInChI=1S/C27H24N4O3S/c1-17-13-21(35-15-17)19-7-10-28-23-20(14-29-22(19)23)24(32)26(34)31-12-11-30(16-27(31)8-9-27)25(33)18-5-3-2-4-6-18/h2-7,10,13-15,29H,8-9,11-12,16H2,1H3
InChIKeyVVDQSFUZFHKSRY-UHFFFAOYSA-N
XLogP4.30
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 142160214
1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280254
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 67478525
1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59069157
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
3-[2-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 10117928
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729291
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[5-chloro-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 78382029
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279908

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 142160195) is 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1csc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)c1.
What is the InChIKey of 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is VVDQSFUZFHKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-13-21(35-15-17)19-7-10-28-23-20(14-29-22(19)23)24(32)26(34)31-12-11-30(16-27(31)8-9-27)25(33)18-5-3-2-4-6-18/h2-7,10,13-15,29H,8-9,11-12,16H2,1H3.
What are the key properties of 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 484.58 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzoyl-4,7-diazaspiro[2.5]octan-4-yl)-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 142160195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).