[2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate

C38H50ClN5O5 — CID 89363292

About [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate

[2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate (PubChem CID 89363292) has the molecular formula C38H50ClN5O5 and a molecular weight of 692.30 g/mol. Its IUPAC name is [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate
• PubChem CID: 89363292
• Molecular Formula: C38H50ClN5O5
• Molecular Weight: 692.30 g/mol
• Exact Mass: 691.35
• IUPAC Name: [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate
• SMILES: C=C(C[C@H](Cc1cc(C)c(OC(C)=O)c(Cl)c1)C(=O)N1CCN(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C38H50ClN5O5/c1-26-22-29(25-34(39)36(26)49-28(3)45)24-31(37(46)43-18-16-42(17-19-43)32-11-20-48-21-12-32)23-27(2)41-13-9-33(10-14-41)44-15-8-30-6-4-5-7-35(30)40-38(44)47/h4-7,22,25,31-33H,2,8-21,23-24H2,1,3H3,(H,40,47)/t31-/m1/s1
• InChIKey: NULZABVAUOYRBV-WJOKGBTCSA-N
• XLogP: 5.51
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.30
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate?

The IUPAC name of [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate (CID 89363292) is [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate.

What is the SMILES notation for [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate?

The canonical SMILES for [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate is C=C(C[C@H](Cc1cc(C)c(OC(C)=O)c(Cl)c1)C(=O)N1CCN(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate?

The InChIKey is NULZABVAUOYRBV-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H50ClN5O5/c1-26-22-29(25-34(39)36(26)49-28(3)45)24-31(37(46)43-18-16-42(17-19-43)32-11-20-48-21-12-32)23-27(2)41-13-9-33(10-14-41)44-15-8-30-6-4-5-7-35(30)40-38(44)47/h4-7,22,25,31-33H,2,8-21,23-24H2,1,3H3,(H,40,47)/t31-/m1/s1.

What are the key properties of [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate?

[2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate has a molecular weight of 692.30 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-methyl-4-[(2S)-2-[4-(oxan-4-yl)piperazine-1-carbonyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pent-4-enyl]phenyl] acetate is sourced from PubChem (CID 89363292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).