1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C41H45FN8O2 — CID 146592462

IUPAC1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc5ccncc5cc4F)n3)ccc12
InChIInChI=1S/C41H45FN8O2/c1-25(2)49-24-44-36-22-34(45-39(38(36)49)46-35-18-27-9-12-43-23-29(27)17-33(35)42)28-7-8-32-37(19-28)50(31-20-30(21-31)48-13-5-4-6-14-48)40(52)41(32)10-15-47(16-11-41)26(3)51/h7-9,12,17-19,22-25,30-31H,4-6,10-11,13-16,20-21H2,1-3H3,(H,45,46)
InChIKeyLVDZMQDYKMODEZ-UHFFFAOYSA-N
MW700.86 g/mol
LogP7.35
Rot. Bonds6

About 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146592462) has the molecular formula C41H45FN8O2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146592462
Molecular FormulaC41H45FN8O2
Molecular Weight700.86 g/mol
Exact Mass700.36
IUPAC Name1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc5ccncc5cc4F)n3)ccc12
InChIInChI=1S/C41H45FN8O2/c1-25(2)49-24-44-36-22-34(45-39(38(36)49)46-35-18-27-9-12-43-23-29(27)17-33(35)42)28-7-8-32-37(19-28)50(31-20-30(21-31)48-13-5-4-6-14-48)40(52)41(32)10-15-47(16-11-41)26(3)51/h7-9,12,17-19,22-25,30-31H,4-6,10-11,13-16,20-21H2,1-3H3,(H,45,46)
InChIKeyLVDZMQDYKMODEZ-UHFFFAOYSA-N
XLogP7.35
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146592462) is 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc5ccncc5cc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is LVDZMQDYKMODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN8O2/c1-25(2)49-24-44-36-22-34(45-39(38(36)49)46-35-18-27-9-12-43-23-29(27)17-33(35)42)28-7-8-32-37(19-28)50(31-20-30(21-31)48-13-5-4-6-14-48)40(52)41(32)10-15-47(16-11-41)26(3)51/h7-9,12,17-19,22-25,30-31H,4-6,10-11,13-16,20-21H2,1-3H3,(H,45,46).
What are the key properties of 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 700.86 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[4-[(7-fluoroisoquinolin-6-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146592462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).