[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone

C21H27NO5 — CID 167852647

IUPAC[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone
SMILESCOc1cc2ccc(C(=O)N3C[C@@H](CCO)[C@@H](CCO)C3)cc2cc1OC
InChIInChI=1S/C21H27NO5/c1-26-19-10-14-3-4-15(9-18(14)11-20(19)27-2)21(25)22-12-16(5-7-23)17(13-22)6-8-24/h3-4,9-11,16-17,23-24H,5-8,12-13H2,1-2H3/t16-,17+
InChIKeyWJJYJKNUXNYOSO-CALCHBBNSA-N
MW373.45 g/mol
LogP2.31
Rot. Bonds7

About [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone

[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone (PubChem CID 167852647) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone
PubChem CID167852647
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone
SMILESCOc1cc2ccc(C(=O)N3C[C@@H](CCO)[C@@H](CCO)C3)cc2cc1OC
InChIInChI=1S/C21H27NO5/c1-26-19-10-14-3-4-15(9-18(14)11-20(19)27-2)21(25)22-12-16(5-7-23)17(13-22)6-8-24/h3-4,9-11,16-17,23-24H,5-8,12-13H2,1-2H3/t16-,17+
InChIKeyWJJYJKNUXNYOSO-CALCHBBNSA-N
XLogP2.31
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone with MolForge

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Related Compounds

2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
(3-cyclobutylazetidin-1-yl)-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 126811108
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
(4-amino-3-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796729
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
(3,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]methanone
CID 110290343
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203592

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone (CID 167852647) is [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone is COc1cc2ccc(C(=O)N3C[C@@H](CCO)[C@@H](CCO)C3)cc2cc1OC.
What is the InChIKey of [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone?
The InChIKey is WJJYJKNUXNYOSO-CALCHBBNSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-19-10-14-3-4-15(9-18(14)11-20(19)27-2)21(25)22-12-16(5-7-23)17(13-22)6-8-24/h3-4,9-11,16-17,23-24H,5-8,12-13H2,1-2H3/t16-,17+.
What are the key properties of [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone?
[(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone has a molecular weight of 373.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-bis(2-hydroxyethyl)pyrrolidin-1-yl]-(6,7-dimethoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 167852647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).