tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol

C46H68N6O6 — CID 157324844

IUPACtert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CC[C@@H](CCCOCc3ccccc3)C2)c1.OCCC[C@@H]1CCN(c2cncc(OC[C@@H]3CCCN3)c2)C1
InChIInChI=1S/C29H41N3O4.C17H27N3O2/c1-29(2,3)36-28(33)32-14-7-12-25(32)22-35-27-17-26(18-30-19-27)31-15-13-23(20-31)11-8-16-34-21-24-9-5-4-6-10-24;21-8-2-3-14-5-7-20(12-14)16-9-17(11-18-10-16)22-13-15-4-1-6-19-15/h4-6,9-10,17-19,23,25H,7-8,11-16,20-22H2,1-3H3;9-11,14-15,19,21H,1-8,12-13H2/t23-,25+;14-,15+/m11/s1
InChIKeyBEPBJJNOLJDIDC-ARFGLBFMSA-N
MW801.09 g/mol
LogP7.49
Rot. Bonds17

About tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol

tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol (PubChem CID 157324844) has the molecular formula C46H68N6O6 and a molecular weight of 801.09 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
PubChem CID157324844
Molecular FormulaC46H68N6O6
Molecular Weight801.09 g/mol
Exact Mass800.52
IUPAC Nametert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CC[C@@H](CCCOCc3ccccc3)C2)c1.OCCC[C@@H]1CCN(c2cncc(OC[C@@H]3CCCN3)c2)C1
InChIInChI=1S/C29H41N3O4.C17H27N3O2/c1-29(2,3)36-28(33)32-14-7-12-25(32)22-35-27-17-26(18-30-19-27)31-15-13-23(20-31)11-8-16-34-21-24-9-5-4-6-10-24;21-8-2-3-14-5-7-20(12-14)16-9-17(11-18-10-16)22-13-15-4-1-6-19-15/h4-6,9-10,17-19,23,25H,7-8,11-16,20-22H2,1-3H3;9-11,14-15,19,21H,1-8,12-13H2/t23-,25+;14-,15+/m11/s1
InChIKeyBEPBJJNOLJDIDC-ARFGLBFMSA-N
XLogP7.49
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol?
The IUPAC name of tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol (CID 157324844) is tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CC[C@@H](CCCOCc3ccccc3)C2)c1.OCCC[C@@H]1CCN(c2cncc(OC[C@@H]3CCCN3)c2)C1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol?
The InChIKey is BEPBJJNOLJDIDC-ARFGLBFMSA-N. The full InChI is InChI=1S/C29H41N3O4.C17H27N3O2/c1-29(2,3)36-28(33)32-14-7-12-25(32)22-35-27-17-26(18-30-19-27)31-15-13-23(20-31)11-8-16-34-21-24-9-5-4-6-10-24;21-8-2-3-14-5-7-20(12-14)16-9-17(11-18-10-16)22-13-15-4-1-6-19-15/h4-6,9-10,17-19,23,25H,7-8,11-16,20-22H2,1-3H3;9-11,14-15,19,21H,1-8,12-13H2/t23-,25+;14-,15+/m11/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol?
tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol has a molecular weight of 801.09 g/mol, XLogP of 7.49, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3R)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol is sourced from PubChem (CID 157324844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).