2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid

C34H33NO4 — CID 90757183

IUPAC2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid
SMILESCOc1ccc(CN(CCc2cc3ccocc-3c2CC(=O)O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H33NO4/c1-38-30-14-12-25(13-15-30)22-35(23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27)18-16-28-20-29-17-19-39-24-33(29)31(28)21-34(36)37/h2-15,17,19-20,24,32H,16,18,21-23H2,1H3,(H,36,37)
InChIKeyJCHXDBVMAPCINF-UHFFFAOYSA-N
MW519.64 g/mol
LogP6.90
Rot. Bonds12

About 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid

2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid (PubChem CID 90757183) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid
PubChem CID90757183
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid
SMILESCOc1ccc(CN(CCc2cc3ccocc-3c2CC(=O)O)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H33NO4/c1-38-30-14-12-25(13-15-30)22-35(23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27)18-16-28-20-29-17-19-39-24-33(29)31(28)21-34(36)37/h2-15,17,19-20,24,32H,16,18,21-23H2,1H3,(H,36,37)
InChIKeyJCHXDBVMAPCINF-UHFFFAOYSA-N
XLogP6.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetate
CID 10165098
3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]benzamide
CID 10278330
N-[3-(furan-2-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide
CID 2937179
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42709511
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid?
The IUPAC name of 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid (CID 90757183) is 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid is COc1ccc(CN(CCc2cc3ccocc-3c2CC(=O)O)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid?
The InChIKey is JCHXDBVMAPCINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO4/c1-38-30-14-12-25(13-15-30)22-35(23-32(26-8-4-2-5-9-26)27-10-6-3-7-11-27)18-16-28-20-29-17-19-39-24-33(29)31(28)21-34(36)37/h2-15,17,19-20,24,32H,16,18,21-23H2,1H3,(H,36,37).
What are the key properties of 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid?
2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]ethyl]cyclopenta[c]pyran-7-yl]acetic acid is sourced from PubChem (CID 90757183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).