tert-butyl N-[5-(3-cyclopropylphenyl)-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

C52H61FN8O7 — CID 176579735

About tert-butyl N-[5-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 176579735) has the molecular formula C52H61FN8O7 and a molecular weight of 929.11 g/mol. Its IUPAC name is tert-butyl N-[5-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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: 176579735
• Molecular Formula: C52H61FN8O7
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.46
• IUPAC Name: tert-butyl N-[5-(3-cyclopropylphenyl)-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(-c2cccc(C3CC3)c2)cnc1C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
• InChI: InChI=1S/C52H61FN8O7/c1-52(2,3)68-51(66)55-45-30-37(36-8-6-7-35(29-36)34-12-13-34)31-54-47(45)50(65)60-21-17-39(18-22-60)67-38-15-19-58(20-16-38)32-46(62)59-23-25-61(26-24-59)49(64)42-27-33(11-14-43(42)53)28-44-40-9-4-5-10-41(40)48(63)57-56-44/h4-11,14,27,29-31,34,38-39,49,64H,12-13,15-26,28,32H2,1-3H3,(H,55,66)(H,57,63)
• InChIKey: JKDIDJZKCCBCCD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 173.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 176579735) is tert-butyl N-[5-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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(-c2cccc(C3CC3)c2)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-(3-cyclopropylphenyl)-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 JKDIDJZKCCBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61FN8O7/c1-52(2,3)68-51(66)55-45-30-37(36-8-6-7-35(29-36)34-12-13-34)31-54-47(45)50(65)60-21-17-39(18-22-60)67-38-15-19-58(20-16-38)32-46(62)59-23-25-61(26-24-59)49(64)42-27-33(11-14-43(42)53)28-44-40-9-4-5-10-41(40)48(63)57-56-44/h4-11,14,27,29-31,34,38-39,49,64H,12-13,15-26,28,32H2,1-3H3,(H,55,66)(H,57,63).

What are the key properties of tert-butyl N-[5-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 929.11 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(3-cyclopropylphenyl)-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 176579735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).