tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate

C32H36FN5O4 — CID 59019273

IUPACtert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIInChI=1S/C32H36FN5O4/c1-31(2,3)42-30(41)35-20-12-14-38(15-13-20)27-11-10-19(18-34-27)32(4,5)37-29(40)22-17-26-23(16-24(22)33)28(39)21-8-6-7-9-25(21)36-26/h6-11,16-18,20H,12-15H2,1-5H3,(H,35,41)(H,36,39)(H,37,40)
InChIKeyIIGGYOFARBZMNC-UHFFFAOYSA-N
MW573.67 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 59019273) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID59019273
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC Nametert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIInChI=1S/C32H36FN5O4/c1-31(2,3)42-30(41)35-20-12-14-38(15-13-20)27-11-10-19(18-34-27)32(4,5)37-29(40)22-17-26-23(16-24(22)33)28(39)21-8-6-7-9-25(21)36-26/h6-11,16-18,20H,12-15H2,1-5H3,(H,35,41)(H,36,39)(H,37,40)
InChIKeyIIGGYOFARBZMNC-UHFFFAOYSA-N
XLogP5.37
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 59019273) is tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is IIGGYOFARBZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-31(2,3)42-30(41)35-20-12-14-38(15-13-20)27-11-10-19(18-34-27)32(4,5)37-29(40)22-17-26-23(16-24(22)33)28(39)21-8-6-7-9-25(21)36-26/h6-11,16-18,20H,12-15H2,1-5H3,(H,35,41)(H,36,39)(H,37,40).
What are the key properties of tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 573.67 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-[(2-fluoro-9-oxo-10H-acridine-3-carbonyl)amino]propan-2-yl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59019273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).