1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol

C26H35N3O4 — CID 67542632

IUPAC1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)c1
InChIInChI=1S/C26H35N3O4/c30-26(22-9-4-10-23(18-22)29(31)32)20-28-16-6-12-25(28)21-8-5-11-24(19-21)33-17-7-15-27-13-2-1-3-14-27/h4-5,8-11,18-19,25-26,30H,1-3,6-7,12-17,20H2
InChIKeyYZGFQPHKNKTADI-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.72
Rot. Bonds10

About 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol

1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol (PubChem CID 67542632) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
PubChem CID67542632
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)c1
InChIInChI=1S/C26H35N3O4/c30-26(22-9-4-10-23(18-22)29(31)32)20-28-16-6-12-25(28)21-8-5-11-24(19-21)33-17-7-15-27-13-2-1-3-14-27/h4-5,8-11,18-19,25-26,30H,1-3,6-7,12-17,20H2
InChIKeyYZGFQPHKNKTADI-UHFFFAOYSA-N
XLogP4.72
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67543421
(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383432
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
CID 40637291
1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 67543074
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
(6R,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383365
(6S,10bS)-6-(4-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 59383405
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol (CID 67542632) is 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol is O=[N+]([O-])c1cccc(C(O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol?
The InChIKey is YZGFQPHKNKTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c30-26(22-9-4-10-23(18-22)29(31)32)20-28-16-6-12-25(28)21-8-5-11-24(19-21)33-17-7-15-27-13-2-1-3-14-27/h4-5,8-11,18-19,25-26,30H,1-3,6-7,12-17,20H2.
What are the key properties of 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol?
1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol has a molecular weight of 453.58 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 67542632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).