1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide

C85H107ClN16O6 — CID 158430993

IUPAC1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Cl)n3)ccc12.CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(C)c(C(=O)NC(C)C)c4)n3)ccc12.Cc1ccc(N)cc1C(=O)NC(C)C
InChIInChI=1S/C43H54N8O3.C31H37ClN6O2.C11H16N2O/c1-26(2)45-41(53)34-21-31(12-10-28(34)5)46-40-39-37(44-25-50(39)27(3)4)24-36(47-40)30-11-13-35-38(20-30)51(33-22-32(23-33)49-16-8-7-9-17-49)42(54)43(35)14-18-48(19-15-43)29(6)52;1-19(2)37-18-33-26-17-25(34-29(32)28(26)37)21-6-7-24-27(14-21)38(23-15-22(16-23)36-10-4-5-11-36)30(40)31(24)8-12-35(13-9-31)20(3)39;1-7(2)13-11(14)10-6-9(12)5-4-8(10)3/h10-13,20-21,24-27,32-33H,7-9,14-19,22-23H2,1-6H3,(H,45,53)(H,46,47);6-7,14,17-19,22-23H,4-5,8-13,15-16H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14)
InChIKeyHBQPGGNQPUGLIW-UHFFFAOYSA-N
MW1484.35 g/mol
LogP14.01
Rot. Bonds14

About 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide

1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide (PubChem CID 158430993) has the molecular formula C85H107ClN16O6 and a molecular weight of 1484.35 g/mol. Its IUPAC name is 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide
PubChem CID158430993
Molecular FormulaC85H107ClN16O6
Molecular Weight1484.35 g/mol
Exact Mass1482.82
IUPAC Name1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Cl)n3)ccc12.CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(C)c(C(=O)NC(C)C)c4)n3)ccc12.Cc1ccc(N)cc1C(=O)NC(C)C
InChIInChI=1S/C43H54N8O3.C31H37ClN6O2.C11H16N2O/c1-26(2)45-41(53)34-21-31(12-10-28(34)5)46-40-39-37(44-25-50(39)27(3)4)24-36(47-40)30-11-13-35-38(20-30)51(33-22-32(23-33)49-16-8-7-9-17-49)42(54)43(35)14-18-48(19-15-43)29(6)52;1-19(2)37-18-33-26-17-25(34-29(32)28(26)37)21-6-7-24-27(14-21)38(23-15-22(16-23)36-10-4-5-11-36)30(40)31(24)8-12-35(13-9-31)20(3)39;1-7(2)13-11(14)10-6-9(12)5-4-8(10)3/h10-13,20-21,24-27,32-33H,7-9,14-19,22-23H2,1-6H3,(H,45,53)(H,46,47);6-7,14,17-19,22-23H,4-5,8-13,15-16H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14)
InChIKeyHBQPGGNQPUGLIW-UHFFFAOYSA-N
XLogP14.01
TPSA245.39 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.35
LogP ≤ 514.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide with MolForge

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Related Compounds

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US11203591, Example 178
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US11203591, Example 56
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US11203591, Example 60
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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide (CID 158430993) is 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Cl)n3)ccc12.CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccc(C)c(C(=O)NC(C)C)c4)n3)ccc12.Cc1ccc(N)cc1C(=O)NC(C)C.
What is the InChIKey of 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is HBQPGGNQPUGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O3.C31H37ClN6O2.C11H16N2O/c1-26(2)45-41(53)34-21-31(12-10-28(34)5)46-40-39-37(44-25-50(39)27(3)4)24-36(47-40)30-11-13-35-38(20-30)51(33-22-32(23-33)49-16-8-7-9-17-49)42(54)43(35)14-18-48(19-15-43)29(6)52;1-19(2)37-18-33-26-17-25(34-29(32)28(26)37)21-6-7-24-27(14-21)38(23-15-22(16-23)36-10-4-5-11-36)30(40)31(24)8-12-35(13-9-31)20(3)39;1-7(2)13-11(14)10-6-9(12)5-4-8(10)3/h10-13,20-21,24-27,32-33H,7-9,14-19,22-23H2,1-6H3,(H,45,53)(H,46,47);6-7,14,17-19,22-23H,4-5,8-13,15-16H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14).
What are the key properties of 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide?
1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 1484.35 g/mol, XLogP of 14.01, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-(4-chloro-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-1-(3-pyrrolidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one;5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-2-methyl-N-propan-2-ylbenzamide;5-amino-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 158430993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).