3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one

C27H29N5O4 — CID 70649297

IUPAC3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one
SMILESCOc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4c3ncn4CCC3CCOC3=O)c2c1
InChIInChI=1S/C27H29N5O4/c1-34-21-8-7-18-4-2-6-23(22(18)14-21)36-15-20-5-3-11-32(20)26-24-25(28-16-29-26)31(17-30-24)12-9-19-10-13-35-27(19)33/h2,4,6-8,14,16-17,19-20H,3,5,9-13,15H2,1H3/t19?,20-/m1/s1
InChIKeyBGOMZEQFUOVNOG-GFOWMXPYSA-N
MW487.56 g/mol
LogP3.99
Rot. Bonds8

About 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one

3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one (PubChem CID 70649297) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one
PubChem CID70649297
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one
SMILESCOc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4c3ncn4CCC3CCOC3=O)c2c1
InChIInChI=1S/C27H29N5O4/c1-34-21-8-7-18-4-2-6-23(22(18)14-21)36-15-20-5-3-11-32(20)26-24-25(28-16-29-26)31(17-30-24)12-9-19-10-13-35-27(19)33/h2,4,6-8,14,16-17,19-20H,3,5,9-13,15H2,1H3/t19?,20-/m1/s1
InChIKeyBGOMZEQFUOVNOG-GFOWMXPYSA-N
XLogP3.99
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 67446046
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[2-(ethoxymethyl)piperidin-1-yl]-9-ethylpurine
CID 122152956
6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
CID 135293922
N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide
CID 67447374
8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67445637
1-amino-3-[6-[[(2R)-1-(7-methoxynaphthalen-1-yl)oxypentan-2-yl]-methylamino]purin-9-yl]propan-1-ol
CID 166684251
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
6-[(2R)-2-[[7-(3-propan-2-yloxypyrrolidin-1-yl)naphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 118084731
2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
CID 67448234

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one?
The IUPAC name of 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one (CID 70649297) is 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one is COc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4c3ncn4CCC3CCOC3=O)c2c1.
What is the InChIKey of 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one?
The InChIKey is BGOMZEQFUOVNOG-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-34-21-8-7-18-4-2-6-23(22(18)14-21)36-15-20-5-3-11-32(20)26-24-25(28-16-29-26)31(17-30-24)12-9-19-10-13-35-27(19)33/h2,4,6-8,14,16-17,19-20H,3,5,9-13,15H2,1H3/t19?,20-/m1/s1.
What are the key properties of 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one?
3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one has a molecular weight of 487.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 70649297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).