tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate

C30H38F2N6O5 — CID 169041542

IUPACtert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CCC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C30H38F2N6O5/c1-29(2,3)43-28(41)37-15-13-36(14-16-37)12-5-17-42-21-6-7-24-23(18-21)22(9-11-34-24)27(40)35-19-26(39)38-20-30(31,32)10-8-25(38)33-4/h6-7,9,11,18,25H,5,8,10,12-17,19-20H2,1-3H3,(H,35,40)/t25-/m0/s1
InChIKeySFPXIILKMABIML-VWLOTQADSA-N
MW600.67 g/mol
LogP3.79
Rot. Bonds8

About tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 169041542) has the molecular formula C30H38F2N6O5 and a molecular weight of 600.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
PubChem CID169041542
Molecular FormulaC30H38F2N6O5
Molecular Weight600.67 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
SMILES[C-]#[N+][C@@H]1CCC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C30H38F2N6O5/c1-29(2,3)43-28(41)37-15-13-36(14-16-37)12-5-17-42-21-6-7-24-23(18-21)22(9-11-34-24)27(40)35-19-26(39)38-20-30(31,32)10-8-25(38)33-4/h6-7,9,11,18,25H,5,8,10,12-17,19-20H2,1-3H3,(H,35,40)/t25-/m0/s1
InChIKeySFPXIILKMABIML-VWLOTQADSA-N
XLogP3.79
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-[[2-[(2R)-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate
CID 169041541
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
CID 172528178
6-[3-[4-[3-[2-(2-acetamidoethoxy)ethoxy]propanoyl]piperazin-1-yl]propoxy]-N-[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 171591200
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
CID 177064082
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 175942557
4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-[3-[4-[2-(4-fluorosulfonyloxyphenyl)sulfanylethyl]piperazin-1-yl]propoxy]quinoline
CID 169258948
tert-butyl 4-[2-[[5-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 166485860
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 169450156
6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 139406838
ditert-butyl 2-amino-2-[(2S)-1,5-bis[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-1,5-dioxopentan-2-yl]pentanedioate
CID 171774501
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide
CID 162489719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate (CID 169041542) is tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate is [C-]#[N+][C@@H]1CCC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is SFPXIILKMABIML-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38F2N6O5/c1-29(2,3)43-28(41)37-15-13-36(14-16-37)12-5-17-42-21-6-7-24-23(18-21)22(9-11-34-24)27(40)35-19-26(39)38-20-30(31,32)10-8-25(38)33-4/h6-7,9,11,18,25H,5,8,10,12-17,19-20H2,1-3H3,(H,35,40)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 600.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[[2-[(2R)-5,5-difluoro-2-isocyanopiperidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 169041542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).