5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide

C45H50ClN5O4 — CID 166686212

About 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide

5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide (PubChem CID 166686212) has the molecular formula C45H50ClN5O4 and a molecular weight of 760.38 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide
• PubChem CID: 166686212
• Molecular Formula: C45H50ClN5O4
• Molecular Weight: 760.38 g/mol
• Exact Mass: 759.36
• IUPAC Name: 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide
• SMILES: Cc1c(OCCCN2CCCCC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CNCCCCC(N)=O)cc1Cl
• InChI: InChI=1S/C45H50ClN5O4/c1-31-36(10-8-13-41(31)53-21-9-20-51-18-5-2-6-19-51)37-11-7-12-39-38(37)15-16-42(39)55-44-26-43(54-30-34-23-32(27-47)22-33(24-34)28-48)35(25-40(44)46)29-50-17-4-3-14-45(49)52/h7-8,10-13,22-26,42,50H,2-6,9,14-21,29-30H2,1H3,(H2,49,52)/t42-/m0/s1
• InChIKey: ULBJPAMDMSOZQR-WBCKFURZSA-N
• XLogP: 8.70
• TPSA: 133.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.38
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide?

The IUPAC name of 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide (CID 166686212) is 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide.

What is the SMILES notation for 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide?

The canonical SMILES for 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide is Cc1c(OCCCN2CCCCC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cc(C#N)cc(C#N)c2)c(CNCCCCC(N)=O)cc1Cl.

What is the InChIKey of 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide?

The InChIKey is ULBJPAMDMSOZQR-WBCKFURZSA-N. The full InChI is InChI=1S/C45H50ClN5O4/c1-31-36(10-8-13-41(31)53-21-9-20-51-18-5-2-6-19-51)37-11-7-12-39-38(37)15-16-42(39)55-44-26-43(54-30-34-23-32(27-47)22-33(24-34)28-48)35(25-40(44)46)29-50-17-4-3-14-45(49)52/h7-8,10-13,22-26,42,50H,2-6,9,14-21,29-30H2,1H3,(H2,49,52)/t42-/m0/s1.

What are the key properties of 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide?

5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide has a molecular weight of 760.38 g/mol, XLogP of 8.70, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]pentanamide is sourced from PubChem (CID 166686212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).