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

C27H25ClN6O3 — CID 142160214

IUPAC1-(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
SMILESCc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)[nH]c1C
InChIInChI=1S/C27H25ClN6O3/c1-15-16(2)31-24(30-15)18-12-20(28)32-22-19(13-29-21(18)22)23(35)26(37)34-11-10-33(14-27(34)8-9-27)25(36)17-6-4-3-5-7-17/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,30,31)
InChIKeyHROWSSGFDODCHD-UHFFFAOYSA-N
MW516.99 g/mol
LogP3.92
Rot. Bonds4

About 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

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 (PubChem CID 142160214) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID142160214
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name1-(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
SMILESCc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)[nH]c1C
InChIInChI=1S/C27H25ClN6O3/c1-15-16(2)31-24(30-15)18-12-20(28)32-22-19(13-29-21(18)22)23(35)26(37)34-11-10-33(14-27(34)8-9-27)25(36)17-6-4-3-5-7-17/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,30,31)
InChIKeyHROWSSGFDODCHD-UHFFFAOYSA-N
XLogP3.92
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC45CC5)c[nH]c23)[nH]c1C.
What is the InChIKey of 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?
The InChIKey is HROWSSGFDODCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-15-16(2)31-24(30-15)18-12-20(28)32-22-19(13-29-21(18)22)23(35)26(37)34-11-10-33(14-27(34)8-9-27)25(36)17-6-4-3-5-7-17/h3-7,12-13,29H,8-11,14H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 516.99 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 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-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 142160214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).