4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C40H46N10O5 — CID 177324369

IUPAC4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2ccc(N3CCN(Cc4ccc(OC5CN6c7cc(-c8ccccc8ON)nnc7NCC6(C)C5)nc4)CC3)cc2C1=O
InChIInChI=1S/C40H46N10O5/c1-26(7-11-36(52)44-25-51)49-22-28-9-10-29(17-32(28)39(49)53)48-15-13-47(14-16-48)21-27-8-12-37(42-20-27)54-30-19-40(2)24-43-38-34(50(40)23-30)18-33(45-46-38)31-5-3-4-6-35(31)55-41/h3-6,8-10,12,17-18,20,25-26,30H,7,11,13-16,19,21-24,41H2,1-2H3,(H,43,46)(H,44,51,52)
InChIKeyLWDKCBSEHPQOCS-UHFFFAOYSA-N
MW746.87 g/mol
LogP3.35
Rot. Bonds12

About 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 177324369) has the molecular formula C40H46N10O5 and a molecular weight of 746.87 g/mol. Its IUPAC name is 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID177324369
Molecular FormulaC40H46N10O5
Molecular Weight746.87 g/mol
Exact Mass746.37
IUPAC Name4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N1Cc2ccc(N3CCN(Cc4ccc(OC5CN6c7cc(-c8ccccc8ON)nnc7NCC6(C)C5)nc4)CC3)cc2C1=O
InChIInChI=1S/C40H46N10O5/c1-26(7-11-36(52)44-25-51)49-22-28-9-10-29(17-32(28)39(49)53)48-15-13-47(14-16-48)21-27-8-12-37(42-20-27)54-30-19-40(2)24-43-38-34(50(40)23-30)18-33(45-46-38)31-5-3-4-6-35(31)55-41/h3-6,8-10,12,17-18,20,25-26,30H,7,11,13-16,19,21-24,41H2,1-2H3,(H,43,46)(H,44,51,52)
InChIKeyLWDKCBSEHPQOCS-UHFFFAOYSA-N
XLogP3.35
TPSA171.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 177324369) is 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1Cc2ccc(N3CCN(Cc4ccc(OC5CN6c7cc(-c8ccccc8ON)nnc7NCC6(C)C5)nc4)CC3)cc2C1=O.
What is the InChIKey of 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is LWDKCBSEHPQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O5/c1-26(7-11-36(52)44-25-51)49-22-28-9-10-29(17-32(28)39(49)53)48-15-13-47(14-16-48)21-27-8-12-37(42-20-27)54-30-19-40(2)24-43-38-34(50(40)23-30)18-33(45-46-38)31-5-3-4-6-35(31)55-41/h3-6,8-10,12,17-18,20,25-26,30H,7,11,13-16,19,21-24,41H2,1-2H3,(H,43,46)(H,44,51,52).
What are the key properties of 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 746.87 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[6-[[12-(2-aminooxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 177324369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).