2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide

C43H48ClN7O4 — CID 164919579

About 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 164919579) has the molecular formula C43H48ClN7O4 and a molecular weight of 762.35 g/mol. Its IUPAC name is 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 164919579
• Molecular Formula: C43H48ClN7O4
• Molecular Weight: 762.35 g/mol
• Exact Mass: 761.35
• IUPAC Name: 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc3c(cc2C1=O)CN(CC1CN(C(=O)c2ccc(N4CCC5(CC4)C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C5)cc2)C1)C3
• InChI: InChI=1S/C43H48ClN7O4/c1-28-19-43(27-51(28)36-10-7-31(20-45)38(44)18-36)11-13-48(14-12-43)35-8-5-30(6-9-35)41(54)49-22-29(23-49)21-47-24-32-16-34-26-50(39(4-3-15-52)40(53)46-2)42(55)37(34)17-33(32)25-47/h5-10,15-18,28-29,39H,3-4,11-14,19,21-27H2,1-2H3,(H,46,53)/t28-,39?/m0/s1
• InChIKey: NSFTUESOCVVFJH-RUITYDCOSA-N
• XLogP: 5.23
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.35
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 164919579) is 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc3c(cc2C1=O)CN(CC1CN(C(=O)c2ccc(N4CCC5(CC4)C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C5)cc2)C1)C3.

What is the InChIKey of 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is NSFTUESOCVVFJH-RUITYDCOSA-N. The full InChI is InChI=1S/C43H48ClN7O4/c1-28-19-43(27-51(28)36-10-7-31(20-45)38(44)18-36)11-13-48(14-12-43)35-8-5-30(6-9-35)41(54)49-22-29(23-49)21-47-24-32-16-34-26-50(39(4-3-15-52)40(53)46-2)42(55)37(34)17-33(32)25-47/h5-10,15-18,28-29,39H,3-4,11-14,19,21-27H2,1-2H3,(H,46,53)/t28-,39?/m0/s1.

What are the key properties of 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 762.35 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 164919579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).