tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate

C26H29N5O5 — CID 156779697

IUPACtert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cn2)c2cc3c(cc2O)ONO3)C1
InChIInChI=1S/C26H29N5O5/c1-26(2,3)34-25(33)29-18-8-11-31(15-18)24(19-12-22-23(13-21(19)32)36-30-35-22)20-5-4-17(14-28-20)16-6-9-27-10-7-16/h4-7,9-10,12-14,18,24,30,32H,8,11,15H2,1-3H3,(H,29,33)/t18-,24?/m1/s1
InChIKeySFEKSWHIESHTED-QFADGXAASA-N
MW491.55 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 156779697) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID156779697
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Nametert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cn2)c2cc3c(cc2O)ONO3)C1
InChIInChI=1S/C26H29N5O5/c1-26(2,3)34-25(33)29-18-8-11-31(15-18)24(19-12-22-23(13-21(19)32)36-30-35-22)20-5-4-17(14-28-20)16-6-9-27-10-7-16/h4-7,9-10,12-14,18,24,30,32H,8,11,15H2,1-3H3,(H,29,33)/t18-,24?/m1/s1
InChIKeySFEKSWHIESHTED-QFADGXAASA-N
XLogP3.73
TPSA118.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]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 N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615241
methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 164627098
tert-butyl N-[(3R)-1-[(1S)-1-pyrazin-2-ylethyl]pyrrolidin-3-yl]carbamate
CID 97175522
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (CID 156779697) is tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cn2)c2cc3c(cc2O)ONO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SFEKSWHIESHTED-QFADGXAASA-N. The full InChI is InChI=1S/C26H29N5O5/c1-26(2,3)34-25(33)29-18-8-11-31(15-18)24(19-12-22-23(13-21(19)32)36-30-35-22)20-5-4-17(14-28-20)16-6-9-27-10-7-16/h4-7,9-10,12-14,18,24,30,32H,8,11,15H2,1-3H3,(H,29,33)/t18-,24?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 491.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(5-hydroxy-1,3,2-benzodioxazol-6-yl)-(5-pyridin-4-yl-2-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156779697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).