tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C29H35BrN6O3 — CID 171413975

IUPACtert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(Br)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35BrN6O3/c1-28(2,3)39-27(37)36-14-13-34(18-21(36)17-32-4)25-22-8-7-20(30)15-24(22)33-26(23(25)16-31)38-19-29-9-5-11-35(29)12-6-10-29/h7-8,15,21H,5-6,9-14,17-19H2,1-3H3/t21-/m0/s1
InChIKeyXOARGZOEVPMWAS-NRFANRHFSA-N
MW595.54 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 171413975) has the molecular formula C29H35BrN6O3 and a molecular weight of 595.54 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID171413975
Molecular FormulaC29H35BrN6O3
Molecular Weight595.54 g/mol
Exact Mass594.20
IUPAC Nametert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(Br)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35BrN6O3/c1-28(2,3)39-27(37)36-14-13-34(18-21(36)17-32-4)25-22-8-7-20(30)15-24(22)33-26(23(25)16-31)38-19-29-9-5-11-35(29)12-6-10-29/h7-8,15,21H,5-6,9-14,17-19H2,1-3H3/t21-/m0/s1
InChIKeyXOARGZOEVPMWAS-NRFANRHFSA-N
XLogP5.22
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 171413975) is tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(Br)ccc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is XOARGZOEVPMWAS-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35BrN6O3/c1-28(2,3)39-27(37)36-14-13-34(18-21(36)17-32-4)25-22-8-7-20(30)15-24(22)33-26(23(25)16-31)38-19-29-9-5-11-35(29)12-6-10-29/h7-8,15,21H,5-6,9-14,17-19H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 595.54 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-bromo-3-cyano-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinolin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171413975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).