(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine

C25H31NO3 — CID 162179807

IUPAC(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
SMILESCOC(CO[C@H]1CCN(c2ccc(C3=CCCc4cc(C)ccc43)cc2)C1)OC
InChIInChI=1S/C25H31NO3/c1-18-7-12-24-20(15-18)5-4-6-23(24)19-8-10-21(11-9-19)26-14-13-22(16-26)29-17-25(27-2)28-3/h6-12,15,22,25H,4-5,13-14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyRHPJMJQUYLQRKS-QFIPXVFZSA-N
MW393.53 g/mol
LogP4.59
Rot. Bonds7

About (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine

(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine (PubChem CID 162179807) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
PubChem CID162179807
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
SMILESCOC(CO[C@H]1CCN(c2ccc(C3=CCCc4cc(C)ccc43)cc2)C1)OC
InChIInChI=1S/C25H31NO3/c1-18-7-12-24-20(15-18)5-4-6-23(24)19-8-10-21(11-9-19)26-14-13-22(16-26)29-17-25(27-2)28-3/h6-12,15,22,25H,4-5,13-14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyRHPJMJQUYLQRKS-QFIPXVFZSA-N
XLogP4.59
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The IUPAC name of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine (CID 162179807) is (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine.
What is the SMILES notation for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The canonical SMILES for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine is COC(CO[C@H]1CCN(c2ccc(C3=CCCc4cc(C)ccc43)cc2)C1)OC.
What is the InChIKey of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The InChIKey is RHPJMJQUYLQRKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31NO3/c1-18-7-12-24-20(15-18)5-4-6-23(24)19-8-10-21(11-9-19)26-14-13-22(16-26)29-17-25(27-2)28-3/h6-12,15,22,25H,4-5,13-14,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine has a molecular weight of 393.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine is sourced from PubChem (CID 162179807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).