N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C37H50N8O3 — CID 11399591

About N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 11399591) has the molecular formula C37H50N8O3 and a molecular weight of 654.86 g/mol. Its IUPAC name is N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 11399591
• Molecular Formula: C37H50N8O3
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.40
• IUPAC Name: N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CN1CCC(C2CCN(C(=O)C(Cc3ccc4c(cnn4C)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H50N8O3/c1-41-16-9-27(10-17-41)28-11-18-43(19-12-28)35(46)33(24-26-7-8-34-30(23-26)25-38-42(34)2)40-36(47)44-20-14-31(15-21-44)45-22-13-29-5-3-4-6-32(29)39-37(45)48/h3-8,23,25,27-28,31,33H,9-22,24H2,1-2H3,(H,39,48)(H,40,47)
• InChIKey: MUEDLTZWDHCUEZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 11399591) is N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CN1CCC(C2CCN(C(=O)C(Cc3ccc4c(cnn4C)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is MUEDLTZWDHCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O3/c1-41-16-9-27(10-17-41)28-11-18-43(19-12-28)35(46)33(24-26-7-8-34-30(23-26)25-38-42(34)2)40-36(47)44-20-14-31(15-21-44)45-22-13-29-5-3-4-6-32(29)39-37(45)48/h3-8,23,25,27-28,31,33H,9-22,24H2,1-2H3,(H,39,48)(H,40,47).

What are the key properties of N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 654.86 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-methylindazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11399591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).