6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid

C33H42N2O6 — CID 154408622

IUPAC6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid
SMILESCOc1ccc(C(OC(c2ccccc2)C2CC(O)CN2CCCCCCNC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H42N2O6/c1-39-28-16-12-25(13-17-28)31(26-14-18-29(40-2)19-15-26)41-32(24-10-6-5-7-11-24)30-22-27(36)23-35(30)21-9-4-3-8-20-34-33(37)38/h5-7,10-19,27,30-32,34,36H,3-4,8-9,20-23H2,1-2H3,(H,37,38)
InChIKeyGYSKOGGEAJERCL-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.81
Rot. Bonds15

About 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid

6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid (PubChem CID 154408622) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid
PubChem CID154408622
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid
SMILESCOc1ccc(C(OC(c2ccccc2)C2CC(O)CN2CCCCCCNC(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H42N2O6/c1-39-28-16-12-25(13-17-28)31(26-14-18-29(40-2)19-15-26)41-32(24-10-6-5-7-11-24)30-22-27(36)23-35(30)21-9-4-3-8-20-34-33(37)38/h5-7,10-19,27,30-32,34,36H,3-4,8-9,20-23H2,1-2H3,(H,37,38)
InChIKeyGYSKOGGEAJERCL-UHFFFAOYSA-N
XLogP5.81
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[[1-[bis(4-methoxyphenyl)methoxy]-3-hydroxy-1-phenylpropan-2-yl]amino]-6-oxohexyl]carbamic acid
CID 154408623
[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid
CID 176637690
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
N-(5-hydroxy-3-phenylpentyl)-4-methoxybenzamide
CID 121112144
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
N-(3,3-diphenylpropyl)-2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823488
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]ethyl acetate
CID 70366445
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
4-methoxy-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 27441296
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407

Frequently Asked Questions

What is the IUPAC name of 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid (CID 154408622) is 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid is COc1ccc(C(OC(c2ccccc2)C2CC(O)CN2CCCCCCNC(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid?
The InChIKey is GYSKOGGEAJERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-39-28-16-12-25(13-17-28)31(26-14-18-29(40-2)19-15-26)41-32(24-10-6-5-7-11-24)30-22-27(36)23-35(30)21-9-4-3-8-20-34-33(37)38/h5-7,10-19,27,30-32,34,36H,3-4,8-9,20-23H2,1-2H3,(H,37,38).
What are the key properties of 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid?
6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid has a molecular weight of 562.71 g/mol, XLogP of 5.81, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[bis(4-methoxyphenyl)methoxy-phenylmethyl]-4-hydroxypyrrolidin-1-yl]hexylcarbamic acid is sourced from PubChem (CID 154408622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).