2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid

C22H21N5O4 — CID 123676927

IUPAC2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
SMILESO=C(O)C=C1CCc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)cccc2C1=O
InChIInChI=1S/C22H21N5O4/c28-18(29)9-13-6-7-15-16(20(13)30)4-1-5-17(15)31-10-14-3-2-8-27(14)22-19-21(24-11-23-19)25-12-26-22/h1,4-5,9,11-12,14H,2-3,6-8,10H2,(H,28,29)(H,23,24,25,26)/t14-/m1/s1
InChIKeyRLHCQMPHPOLRLX-CQSZACIVSA-N
MW419.44 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid

2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid (PubChem CID 123676927) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
PubChem CID123676927
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
SMILESO=C(O)C=C1CCc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)cccc2C1=O
InChIInChI=1S/C22H21N5O4/c28-18(29)9-13-6-7-15-16(20(13)30)4-1-5-17(15)31-10-14-3-2-8-27(14)22-19-21(24-11-23-19)25-12-26-22/h1,4-5,9,11-12,14H,2-3,6-8,10H2,(H,28,29)(H,23,24,25,26)/t14-/m1/s1
InChIKeyRLHCQMPHPOLRLX-CQSZACIVSA-N
XLogP2.54
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 58483822
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 58483885
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
3-amino-4-oxo-4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 67445465
(3S)-3-amino-4-oxo-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 58483924
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
N-methyl-3-[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]but-2-enamide
CID 91279611
[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
CID 67445185
[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
CID 66995480

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid?
The IUPAC name of 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid (CID 123676927) is 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid.
What is the SMILES notation for 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid?
The canonical SMILES for 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid is O=C(O)C=C1CCc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)cccc2C1=O.
What is the InChIKey of 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid?
The InChIKey is RLHCQMPHPOLRLX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-18(29)9-13-6-7-15-16(20(13)30)4-1-5-17(15)31-10-14-3-2-8-27(14)22-19-21(24-11-23-19)25-12-26-22/h1,4-5,9,11-12,14H,2-3,6-8,10H2,(H,28,29)(H,23,24,25,26)/t14-/m1/s1.
What are the key properties of 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid?
2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid is sourced from PubChem (CID 123676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).