1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one

C45H44N6O3 — CID 176975389

IUPAC1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESCC(C)(C)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CC(Oc3ccc4c(cnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C2)c2ncccc21
InChIInChI=1S/C45H44N6O3/c1-43(2,3)38-22-14-26-49(38)40(52)30-50-37-21-13-25-46-41(37)44(42(50)53)27-34(28-44)54-39-24-23-36-35(48-39)29-47-51(36)45(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-13,15-21,23-25,29,34,38H,14,22,26-28,30H2,1-3H3/t34?,38-,44?/m0/s1
InChIKeyNYLADGBSMKWETI-MCLQFFELSA-N
MW716.89 g/mol
LogP7.53
Rot. Bonds8

About 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one

1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one (PubChem CID 176975389) has the molecular formula C45H44N6O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
PubChem CID176975389
Molecular FormulaC45H44N6O3
Molecular Weight716.89 g/mol
Exact Mass716.35
IUPAC Name1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESCC(C)(C)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CC(Oc3ccc4c(cnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C2)c2ncccc21
InChIInChI=1S/C45H44N6O3/c1-43(2,3)38-22-14-26-49(38)40(52)30-50-37-21-13-25-46-41(37)44(42(50)53)27-34(28-44)54-39-24-23-36-35(48-39)29-47-51(36)45(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-13,15-21,23-25,29,34,38H,14,22,26-28,30H2,1-3H3/t34?,38-,44?/m0/s1
InChIKeyNYLADGBSMKWETI-MCLQFFELSA-N
XLogP7.53
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-1'-yl)acetyl]pyrrolidine-2-carbonitrile
CID 176975579
5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 176975188
3-[(5-amino-6-methanimidoyl-2-pyridinyl)oxy]-1'-[2-imino-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[cyclobutane-1,3'-pyrrolo[3,2-c]pyridine]-2'-one
CID 176975417
N-methyl-2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975260
4'-fluoro-1'-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)-2-oxoethyl]-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-2'-one
CID 176975548
1-[2-[7-fluoro-2-oxo-4-(2-tritylpyrazolo[4,3-b]pyridin-5-yl)oxy-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetyl]pyrrolidine-2-carbonitrile
CID 176975367
5-methyl-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 136529802
4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-5-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130301999
4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 130301873
4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one
CID 176975488
(5R)-5-cyclopropyl-5-methyl-3-[2-oxo-2-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 94616491
N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide
CID 176975180

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The IUPAC name of 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one (CID 176975389) is 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one.
What is the SMILES notation for 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The canonical SMILES for 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one is CC(C)(C)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CC(Oc3ccc4c(cnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C2)c2ncccc21.
What is the InChIKey of 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The InChIKey is NYLADGBSMKWETI-MCLQFFELSA-N. The full InChI is InChI=1S/C45H44N6O3/c1-43(2,3)38-22-14-26-49(38)40(52)30-50-37-21-13-25-46-41(37)44(42(50)53)27-34(28-44)54-39-24-23-36-35(48-39)29-47-51(36)45(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-13,15-21,23-25,29,34,38H,14,22,26-28,30H2,1-3H3/t34?,38-,44?/m0/s1.
What are the key properties of 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one has a molecular weight of 716.89 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(2S)-2-tert-butylpyrrolidin-1-yl]-2-oxoethyl]-3-(1-tritylpyrazolo[4,5-b]pyridin-5-yl)oxyspiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one is sourced from PubChem (CID 176975389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).