tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate

C26H29N3O5 — CID 164620098

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccnc3ccccc23)C1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(31)28-16-9-11-29(14-16)24(18-8-10-27-20-7-5-4-6-17(18)20)19-12-22-23(13-21(19)30)33-15-32-22/h4-8,10,12-13,16,24,30H,9,11,14-15H2,1-3H3,(H,28,31)/t16-,24?/m1/s1
InChIKeyKPXFMMPOTSJLPY-YAOANENCSA-N
MW463.53 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate (PubChem CID 164620098) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate
PubChem CID164620098
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccnc3ccccc23)C1
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(31)28-16-9-11-29(14-16)24(18-8-10-27-20-7-5-4-6-17(18)20)19-12-22-23(13-21(19)30)33-15-32-22/h4-8,10,12-13,16,24,30H,9,11,14-15H2,1-3H3,(H,28,31)/t16-,24?/m1/s1
InChIKeyKPXFMMPOTSJLPY-YAOANENCSA-N
XLogP4.36
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate (CID 164620098) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccnc3ccccc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KPXFMMPOTSJLPY-YAOANENCSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-26(2,3)34-25(31)28-16-9-11-29(14-16)24(18-8-10-27-20-7-5-4-6-17(18)20)19-12-22-23(13-21(19)30)33-15-32-22/h4-8,10,12-13,16,24,30H,9,11,14-15H2,1-3H3,(H,28,31)/t16-,24?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-quinolin-4-ylmethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164620098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).