(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine

C29H31NO2 — CID 54177431

IUPAC(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine
SMILESCOc1ccc(CCN2CCC[C@@H](OC3c4ccccc4C=Cc4ccccc43)C2)cc1
InChIInChI=1S/C29H31NO2/c1-31-25-16-12-22(13-17-25)18-20-30-19-6-9-26(21-30)32-29-27-10-4-2-7-23(27)14-15-24-8-3-5-11-28(24)29/h2-5,7-8,10-17,26,29H,6,9,18-21H2,1H3/t26-/m1/s1
InChIKeyOZJWAXWEHIEHJP-AREMUKBSSA-N
MW425.57 g/mol
LogP5.99
Rot. Bonds6

About (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine

(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine (PubChem CID 54177431) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine.

Molecular Properties

Compound Name(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine
PubChem CID54177431
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine
SMILESCOc1ccc(CCN2CCC[C@@H](OC3c4ccccc4C=Cc4ccccc43)C2)cc1
InChIInChI=1S/C29H31NO2/c1-31-25-16-12-22(13-17-25)18-20-30-19-6-9-26(21-30)32-29-27-10-4-2-7-23(27)14-15-24-8-3-5-11-28(24)29/h2-5,7-8,10-17,26,29H,6,9,18-21H2,1H3/t26-/m1/s1
InChIKeyOZJWAXWEHIEHJP-AREMUKBSSA-N
XLogP5.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine with MolForge

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
4-[2-[3-(4-aminophenoxy)piperidin-1-yl]ethyl]aniline
CID 22363113
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
3-chloro-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 65445936
1-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978832
N'-hydroxy-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboximidamide
CID 65444861
(6-methoxynaphthalen-2-yl)-[1-(2-phenylethyl)piperidin-3-yl]methanimine
CID 177314114
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane
CID 64940736
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine?
The IUPAC name of (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine (CID 54177431) is (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine.
What is the SMILES notation for (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine?
The canonical SMILES for (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine is COc1ccc(CCN2CCC[C@@H](OC3c4ccccc4C=Cc4ccccc43)C2)cc1.
What is the InChIKey of (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine?
The InChIKey is OZJWAXWEHIEHJP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31NO2/c1-31-25-16-12-22(13-17-25)18-20-30-19-6-9-26(21-30)32-29-27-10-4-2-7-23(27)14-15-24-8-3-5-11-28(24)29/h2-5,7-8,10-17,26,29H,6,9,18-21H2,1H3/t26-/m1/s1.
What are the key properties of (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine?
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine has a molecular weight of 425.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)piperidine is sourced from PubChem (CID 54177431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).