tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate

C43H52BrFN8O7 — CID 176582628

About tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate

tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate (PubChem CID 176582628) has the molecular formula C43H52BrFN8O7 and a molecular weight of 891.84 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
• PubChem CID: 176582628
• Molecular Formula: C43H52BrFN8O7
• Molecular Weight: 891.84 g/mol
• Exact Mass: 890.31
• IUPAC Name: tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(Br)cnc1C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
• InChI: InChI=1S/C43H52BrFN8O7/c1-43(2,3)60-42(58)47-36-24-28(44)25-46-38(36)41(57)52-16-12-30(13-17-52)59-29-10-14-50(15-11-29)26-37(54)51-18-20-53(21-19-51)40(56)33-22-27(8-9-34(33)45)23-35-31-6-4-5-7-32(31)39(55)49-48-35/h4-9,22,24-25,29-30,40,56H,10-21,23,26H2,1-3H3,(H,47,58)(H,49,55)
• InChIKey: ZSIYQIDNIHXHNB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 173.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate (CID 176582628) is tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)cnc1C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.

What is the InChIKey of tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate?

The InChIKey is ZSIYQIDNIHXHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52BrFN8O7/c1-43(2,3)60-42(58)47-36-24-28(44)25-46-38(36)41(57)52-16-12-30(13-17-52)59-29-10-14-50(15-11-29)26-37(54)51-18-20-53(21-19-51)40(56)33-22-27(8-9-34(33)45)23-35-31-6-4-5-7-32(31)39(55)49-48-35/h4-9,22,24-25,29-30,40,56H,10-21,23,26H2,1-3H3,(H,47,58)(H,49,55).

What are the key properties of tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate?

tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate has a molecular weight of 891.84 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-2-[4-[1-[2-[4-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-hydroxymethyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 176582628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).