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

C27H30N4O5 — CID 164620182

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)nc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)30-19-8-11-31(15-19)25(20-12-23-24(13-22(20)32)35-16-34-23)18-4-5-21(29-14-18)17-6-9-28-10-7-17/h4-7,9-10,12-14,19,25,32H,8,11,15-16H2,1-3H3,(H,30,33)/t19-,25?/m1/s1
InChIKeyMWRORLOCPSNPQL-OEPVSBQMSA-N
MW490.56 g/mol
LogP4.27
Rot. Bonds5

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

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 164620182) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID164620182
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)nc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)30-19-8-11-31(15-19)25(20-12-23-24(13-22(20)32)35-16-34-23)18-4-5-21(29-14-18)17-6-9-28-10-7-17/h4-7,9-10,12-14,19,25,32H,8,11,15-16H2,1-3H3,(H,30,33)/t19-,25?/m1/s1
InChIKeyMWRORLOCPSNPQL-OEPVSBQMSA-N
XLogP4.27
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608793
2-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608971
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 164610625
(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
CID 164611025
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 164611140
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 164611166
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612176
1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
CID 164612272
N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 164612449
tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164612485
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612784
4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164613968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (CID 164620182) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)nc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MWRORLOCPSNPQL-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)30-19-8-11-31(15-19)25(20-12-23-24(13-22(20)32)35-16-34-23)18-4-5-21(29-14-18)17-6-9-28-10-7-17/h4-7,9-10,12-14,19,25,32H,8,11,15-16H2,1-3H3,(H,30,33)/t19-,25?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164620182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).