5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide

C42H51N7O4 — CID 152916830

IUPAC5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide
SMILESCNC(=O)c1cc(Oc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)ccc1C
InChIInChI=1S/C42H51N7O4/c1-25(2)48-24-44-35-22-34(45-39(37(35)48)53-31-10-8-26(3)32(21-31)38(51)43-7)28-9-11-33-36(18-28)49(30-19-29(20-30)47-15-12-41(5,6)23-47)40(52)42(33)13-16-46(17-14-42)27(4)50/h8-11,18,21-22,24-25,29-30H,12-17,19-20,23H2,1-7H3,(H,43,51)
InChIKeyUIHIIZPNJNFGAA-UHFFFAOYSA-N
MW717.92 g/mol
LogP6.63
Rot. Bonds7

About 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide

5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide (PubChem CID 152916830) has the molecular formula C42H51N7O4 and a molecular weight of 717.92 g/mol. Its IUPAC name is 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide
PubChem CID152916830
Molecular FormulaC42H51N7O4
Molecular Weight717.92 g/mol
Exact Mass717.40
IUPAC Name5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide
SMILESCNC(=O)c1cc(Oc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)ccc1C
InChIInChI=1S/C42H51N7O4/c1-25(2)48-24-44-35-22-34(45-39(37(35)48)53-31-10-8-26(3)32(21-31)38(51)43-7)28-9-11-33-36(18-28)49(30-19-29(20-30)47-15-12-41(5,6)23-47)40(52)42(33)13-16-46(17-14-42)27(4)50/h8-11,18,21-22,24-25,29-30H,12-17,19-20,23H2,1-7H3,(H,43,51)
InChIKeyUIHIIZPNJNFGAA-UHFFFAOYSA-N
XLogP6.63
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide?
The IUPAC name of 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide (CID 152916830) is 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide.
What is the SMILES notation for 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide?
The canonical SMILES for 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide is CNC(=O)c1cc(Oc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)ccc1C.
What is the InChIKey of 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide?
The InChIKey is UIHIIZPNJNFGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N7O4/c1-25(2)48-24-44-35-22-34(45-39(37(35)48)53-31-10-8-26(3)32(21-31)38(51)43-7)28-9-11-33-36(18-28)49(30-19-29(20-30)47-15-12-41(5,6)23-47)40(52)42(33)13-16-46(17-14-42)27(4)50/h8-11,18,21-22,24-25,29-30H,12-17,19-20,23H2,1-7H3,(H,43,51).
What are the key properties of 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide?
5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide has a molecular weight of 717.92 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]oxy-N,2-dimethylbenzamide is sourced from PubChem (CID 152916830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).