[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H44ClN7O4 — CID 59258301

About [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258301) has the molecular formula C35H44ClN7O4 and a molecular weight of 662.24 g/mol. Its IUPAC name is [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258301
• Molecular Formula: C35H44ClN7O4
• Molecular Weight: 662.24 g/mol
• Exact Mass: 661.31
• IUPAC Name: [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H44ClN7O4/c36-29-21-24(20-26-23-37-39-32(26)29)22-31(33(44)41-15-9-27(10-16-41)40-13-4-1-5-14-40)47-35(46)42-17-11-28(12-18-42)43-19-8-25-6-2-3-7-30(25)38-34(43)45/h2-3,6-7,20-21,23,27-28,31H,1,4-5,8-19,22H2,(H,37,39)(H,38,45)/t31-/m1/s1
• InChIKey: MLKUKIXEXJCCMW-WJOKGBTCSA-N
• XLogP: 5.30
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.24
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258301) is [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is MLKUKIXEXJCCMW-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44ClN7O4/c36-29-21-24(20-26-23-37-39-32(26)29)22-31(33(44)41-15-9-27(10-16-41)40-13-4-1-5-14-40)47-35(46)42-17-11-28(12-18-42)43-19-8-25-6-2-3-7-30(25)38-34(43)45/h2-3,6-7,20-21,23,27-28,31H,1,4-5,8-19,22H2,(H,37,39)(H,38,45)/t31-/m1/s1.

What are the key properties of [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 662.24 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(7-chloro-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).