2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid

C36H47N7O3 — CID 168882117

IUPAC2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(NC4CC4)n3)ccc12
InChIInChI=1S/C36H47N7O3/c1-22(2)42-21-37-30-20-29(39-33(32(30)42)38-25-8-9-25)24-7-10-28-31(17-24)43(27-18-26(19-27)41-13-5-4-6-14-41)35(46)36(28)11-15-40(16-12-36)23(3)34(44)45/h7,10,17,20-23,25-27H,4-6,8-9,11-16,18-19H2,1-3H3,(H,38,39)(H,44,45)
InChIKeyFRVUXFXXTAZMCG-UHFFFAOYSA-N
MW625.82 g/mol
LogP5.42
Rot. Bonds8

About 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid

2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 168882117) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID168882117
Molecular FormulaC36H47N7O3
Molecular Weight625.82 g/mol
Exact Mass625.37
IUPAC Name2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(NC4CC4)n3)ccc12
InChIInChI=1S/C36H47N7O3/c1-22(2)42-21-37-30-20-29(39-33(32(30)42)38-25-8-9-25)24-7-10-28-31(17-24)43(27-18-26(19-27)41-13-5-4-6-14-41)35(46)36(28)11-15-40(16-12-36)23(3)34(44)45/h7,10,17,20-23,25-27H,4-6,8-9,11-16,18-19H2,1-3H3,(H,38,39)(H,44,45)
InChIKeyFRVUXFXXTAZMCG-UHFFFAOYSA-N
XLogP5.42
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid (CID 168882117) is 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid is CC(C(=O)O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(NC4CC4)n3)ccc12.
What is the InChIKey of 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is FRVUXFXXTAZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-22(2)42-21-37-30-20-29(39-33(32(30)42)38-25-8-9-25)24-7-10-28-31(17-24)43(27-18-26(19-27)41-13-5-4-6-14-41)35(46)36(28)11-15-40(16-12-36)23(3)34(44)45/h7,10,17,20-23,25-27H,4-6,8-9,11-16,18-19H2,1-3H3,(H,38,39)(H,44,45).
What are the key properties of 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid?
2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 625.82 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(cyclopropylamino)-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 168882117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).