tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate

C33H29F2N5O3 — CID 140837044

IUPACtert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4N=C=O)cc23)CC1
InChIInChI=1S/C33H29F2N5O3/c1-33(2,3)43-32(42)39-25-9-11-40(12-10-25)31-27-15-20(26-6-4-5-21(17-36)30(26)38-19-41)7-8-29(27)37-18-28(31)22-13-23(34)16-24(35)14-22/h4-8,13-16,18,25H,9-12H2,1-3H3,(H,39,42)
InChIKeyQQUQUGBHTOIYPZ-UHFFFAOYSA-N
MW581.62 g/mol
LogP7.18
Rot. Bonds5

About tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (PubChem CID 140837044) has the molecular formula C33H29F2N5O3 and a molecular weight of 581.62 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
PubChem CID140837044
Molecular FormulaC33H29F2N5O3
Molecular Weight581.62 g/mol
Exact Mass581.22
IUPAC Nametert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4N=C=O)cc23)CC1
InChIInChI=1S/C33H29F2N5O3/c1-33(2,3)43-32(42)39-25-9-11-40(12-10-25)31-27-15-20(26-6-4-5-21(17-36)30(26)38-19-41)7-8-29(27)37-18-28(31)22-13-23(34)16-24(35)14-22/h4-8,13-16,18,25H,9-12H2,1-3H3,(H,39,42)
InChIKeyQQUQUGBHTOIYPZ-UHFFFAOYSA-N
XLogP7.18
TPSA107.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate (CID 140837044) is tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4N=C=O)cc23)CC1.
What is the InChIKey of tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is QQUQUGBHTOIYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O3/c1-33(2,3)43-32(42)39-25-9-11-40(12-10-25)31-27-15-20(26-6-4-5-21(17-36)30(26)38-19-41)7-8-29(27)37-18-28(31)22-13-23(34)16-24(35)14-22/h4-8,13-16,18,25H,9-12H2,1-3H3,(H,39,42).
What are the key properties of tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 581.62 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(3-cyano-2-isocyanatophenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140837044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).