bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid

C49H77N3O12 — CID 91052906

IUPACbis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.O=C(O)COC(=O)CN1CCCCC1
InChIInChI=1S/2C20H31NO4.C9H15NO4/c2*1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;11-8(12)7-14-9(13)6-10-4-2-1-3-5-10/h2*7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1-7H2,(H,11,12)/t2*16-,17-,18-;/m11./s1
InChIKeyAWWQLXBNXBLVBK-BZPDDLJISA-N
MW900.16 g/mol
LogP5.38
Rot. Bonds18

About bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid

bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid (PubChem CID 91052906) has the molecular formula C49H77N3O12 and a molecular weight of 900.16 g/mol. Its IUPAC name is bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid.

Molecular Properties

Compound Namebis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
PubChem CID91052906
Molecular FormulaC49H77N3O12
Molecular Weight900.16 g/mol
Exact Mass899.55
IUPAC Namebis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.O=C(O)COC(=O)CN1CCCCC1
InChIInChI=1S/2C20H31NO4.C9H15NO4/c2*1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;11-8(12)7-14-9(13)6-10-4-2-1-3-5-10/h2*7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1-7H2,(H,11,12)/t2*16-,17-,18-;/m11./s1
InChIKeyAWWQLXBNXBLVBK-BZPDDLJISA-N
XLogP5.38
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.16
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
CID 159931128
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410

Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid?
The IUPAC name of bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid (CID 91052906) is bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid.
What is the SMILES notation for bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid?
The canonical SMILES for bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.O=C(O)COC(=O)CN1CCCCC1.
What is the InChIKey of bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid?
The InChIKey is AWWQLXBNXBLVBK-BZPDDLJISA-N. The full InChI is InChI=1S/2C20H31NO4.C9H15NO4/c2*1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;11-8(12)7-14-9(13)6-10-4-2-1-3-5-10/h2*7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1-7H2,(H,11,12)/t2*16-,17-,18-;/m11./s1.
What are the key properties of bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid?
bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid has a molecular weight of 900.16 g/mol, XLogP of 5.38, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol);2-(2-piperidin-1-ylacetyl)oxyacetic acid is sourced from PubChem (CID 91052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).