methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C41H48N8O4 — CID 149394916

IUPACmethyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC)CC3)cc3ncn(C4CC4)c23)ccc1C
InChIInChI=1S/C41H48N8O4/c1-25-7-9-27(20-31(25)38(50)42-2)44-37-36-34(43-24-48(36)28-10-11-28)23-33(45-37)26-8-12-32-35(19-26)49(30-21-29(22-30)46-15-5-4-6-16-46)39(51)41(32)13-17-47(18-14-41)40(52)53-3/h7-9,12,19-20,23-24,28-30H,4-6,10-11,13-18,21-22H2,1-3H3,(H,42,50)(H,44,45)
InChIKeyYOGMJROLZPXNOU-UHFFFAOYSA-N
MW716.89 g/mol
LogP6.31
Rot. Bonds7

About methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 149394916) has the molecular formula C41H48N8O4 and a molecular weight of 716.89 g/mol. Its IUPAC name is methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID149394916
Molecular FormulaC41H48N8O4
Molecular Weight716.89 g/mol
Exact Mass716.38
IUPAC Namemethyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC)CC3)cc3ncn(C4CC4)c23)ccc1C
InChIInChI=1S/C41H48N8O4/c1-25-7-9-27(20-31(25)38(50)42-2)44-37-36-34(43-24-48(36)28-10-11-28)23-33(45-37)26-8-12-32-35(19-26)49(30-21-29(22-30)46-15-5-4-6-16-46)39(51)41(32)13-17-47(18-14-41)40(52)53-3/h7-9,12,19-20,23-24,28-30H,4-6,10-11,13-18,21-22H2,1-3H3,(H,42,50)(H,44,45)
InChIKeyYOGMJROLZPXNOU-UHFFFAOYSA-N
XLogP6.31
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 149394916) is methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is CNC(=O)c1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)OC)CC3)cc3ncn(C4CC4)c23)ccc1C.
What is the InChIKey of methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is YOGMJROLZPXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N8O4/c1-25-7-9-27(20-31(25)38(50)42-2)44-37-36-34(43-24-48(36)28-10-11-28)23-33(45-37)26-8-12-32-35(19-26)49(30-21-29(22-30)46-15-5-4-6-16-46)39(51)41(32)13-17-47(18-14-41)40(52)53-3/h7-9,12,19-20,23-24,28-30H,4-6,10-11,13-18,21-22H2,1-3H3,(H,42,50)(H,44,45).
What are the key properties of methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 716.89 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-cyclopropyl-4-[4-methyl-3-(methylcarbamoyl)anilino]imidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 149394916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).