3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C36H49ClN8O3 — CID 58987961

About 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58987961) has the molecular formula C36H49ClN8O3 and a molecular weight of 677.29 g/mol. Its IUPAC name is 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 58987961
• Molecular Formula: C36H49ClN8O3
• Molecular Weight: 677.29 g/mol
• Exact Mass: 676.36
• IUPAC Name: 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: C#Cc1cc(C[C@@H](NC(O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C36H49ClN8O3/c1-3-26-22-25(23-30(37)33(26)38)24-32(34(46)43-13-9-28(10-14-43)42-20-18-41(2)19-21-42)40-35(47)44-15-11-29(12-16-44)45-17-8-27-6-4-5-7-31(27)39-36(45)48/h1,4-7,22-23,28-29,32,35,40,47H,8-21,24,38H2,2H3,(H,39,48)/t32-,35?/m1/s1
• InChIKey: DBSPLVRUNGKBBQ-WXZYJURRSA-N
• XLogP: 2.47
• TPSA: 120.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.29
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58987961) is 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C#Cc1cc(C[C@@H](NC(O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is DBSPLVRUNGKBBQ-WXZYJURRSA-N. The full InChI is InChI=1S/C36H49ClN8O3/c1-3-26-22-25(23-30(37)33(26)38)24-32(34(46)43-13-9-28(10-14-43)42-20-18-41(2)19-21-42)40-35(47)44-15-11-29(12-16-44)45-17-8-27-6-4-5-7-31(27)39-36(45)48/h1,4-7,22-23,28-29,32,35,40,47H,8-21,24,38H2,2H3,(H,39,48)/t32-,35?/m1/s1.

What are the key properties of 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 677.29 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-hydroxymethyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58987961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).