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

C37H39NO4 — CID 134579714

IUPAC(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
SMILESCOC(CO[C@H]1CCN(c2ccc(C3=C(c4ccccc4)CCc4cc(OCc5ccccc5)ccc43)cc2)C1)OC
InChIInChI=1S/C37H39NO4/c1-39-36(40-2)26-42-33-21-22-38(24-33)31-16-13-29(14-17-31)37-34(28-11-7-4-8-12-28)19-15-30-23-32(18-20-35(30)37)41-25-27-9-5-3-6-10-27/h3-14,16-18,20,23,33,36H,15,19,21-22,24-26H2,1-2H3/t33-/m0/s1
InChIKeyPAXKOUIRXOPGGQ-XIFFEERXSA-N
MW561.72 g/mol
LogP7.39
Rot. Bonds11

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

(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine (PubChem CID 134579714) has the molecular formula C37H39NO4 and a molecular weight of 561.72 g/mol. Its IUPAC name is (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
PubChem CID134579714
Molecular FormulaC37H39NO4
Molecular Weight561.72 g/mol
Exact Mass561.29
IUPAC Name(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
SMILESCOC(CO[C@H]1CCN(c2ccc(C3=C(c4ccccc4)CCc4cc(OCc5ccccc5)ccc43)cc2)C1)OC
InChIInChI=1S/C37H39NO4/c1-39-36(40-2)26-42-33-21-22-38(24-33)31-16-13-29(14-17-31)37-34(28-11-7-4-8-12-28)19-15-30-23-32(18-20-35(30)37)41-25-27-9-5-3-6-10-27/h3-14,16-18,20,23,33,36H,15,19,21-22,24-26H2,1-2H3/t33-/m0/s1
InChIKeyPAXKOUIRXOPGGQ-XIFFEERXSA-N
XLogP7.39
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(6-methyl-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine
CID 162179807
4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 154638177
tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
CID 164923137
4-methyl-1-[4-(5-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134579937
2-[4-(dimethoxymethyl)piperidin-1-yl]-5-(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)pyridine
CID 170706092
3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
CID 134579928
7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
CID 170729147
1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
CID 177318989

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The IUPAC name of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine (CID 134579714) is (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine.
What is the SMILES notation for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The canonical SMILES for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine is COC(CO[C@H]1CCN(c2ccc(C3=C(c4ccccc4)CCc4cc(OCc5ccccc5)ccc43)cc2)C1)OC.
What is the InChIKey of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
The InChIKey is PAXKOUIRXOPGGQ-XIFFEERXSA-N. The full InChI is InChI=1S/C37H39NO4/c1-39-36(40-2)26-42-33-21-22-38(24-33)31-16-13-29(14-17-31)37-34(28-11-7-4-8-12-28)19-15-30-23-32(18-20-35(30)37)41-25-27-9-5-3-6-10-27/h3-14,16-18,20,23,33,36H,15,19,21-22,24-26H2,1-2H3/t33-/m0/s1.
What are the key properties of (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine?
(3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine has a molecular weight of 561.72 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-dimethoxyethoxy)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]pyrrolidine is sourced from PubChem (CID 134579714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).