tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate

C25H31N5O5 — CID 172528178

IUPACtert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
SMILES[C-]#[N+]C1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C25H31N5O5/c1-25(2,3)35-24(33)28-11-6-14-34-17-8-9-20-19(15-17)18(10-12-27-20)23(32)29-16-22(31)30-13-5-7-21(30)26-4/h8-10,12,15,21H,5-7,11,13-14,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyIDOSVZXEOYJPEA-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate

tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate (PubChem CID 172528178) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
PubChem CID172528178
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nametert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate
SMILES[C-]#[N+]C1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C25H31N5O5/c1-25(2,3)35-24(33)28-11-6-14-34-17-8-9-20-19(15-17)18(10-12-27-20)23(32)29-16-22(31)30-13-5-7-21(30)26-4/h8-10,12,15,21H,5-7,11,13-14,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyIDOSVZXEOYJPEA-UHFFFAOYSA-N
XLogP3.13
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072
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
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
9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate
CID 172528196
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
4-[[2-(2-fluorosulfonyloxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-methoxyquinoline
CID 177168514
6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
CID 175982513
N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
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
azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
CID 166162356
7-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 165399906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate (CID 172528178) is tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate is [C-]#[N+]C1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate?
The InChIKey is IDOSVZXEOYJPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-25(2,3)35-24(33)28-11-6-14-34-17-8-9-20-19(15-17)18(10-12-27-20)23(32)29-16-22(31)30-13-5-7-21(30)26-4/h8-10,12,15,21H,5-7,11,13-14,16H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate?
tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]carbamate is sourced from PubChem (CID 172528178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).