(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

C24H25N7O2 — CID 58483822

IUPAC(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@@H]1Cc1cnc[nH]1
InChIInChI=1S/C24H25N7O2/c32-22-15(9-16-10-25-12-26-16)6-7-18-19(22)4-1-5-20(18)33-11-17-3-2-8-31(17)24-21-23(28-13-27-21)29-14-30-24/h1,4-5,10,12-15,17H,2-3,6-9,11H2,(H,25,26)(H,27,28,29,30)/t15-,17-/m1/s1
InChIKeyKBUGCWFYEJWDLH-NVXWUHKLSA-N
MW443.51 g/mol
LogP3.11
Rot. Bonds6

About (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 58483822) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID58483822
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@@H]1Cc1cnc[nH]1
InChIInChI=1S/C24H25N7O2/c32-22-15(9-16-10-25-12-26-16)6-7-18-19(22)4-1-5-20(18)33-11-17-3-2-8-31(17)24-21-23(28-13-27-21)29-14-30-24/h1,4-5,10,12-15,17H,2-3,6-9,11H2,(H,25,26)(H,27,28,29,30)/t15-,17-/m1/s1
InChIKeyKBUGCWFYEJWDLH-NVXWUHKLSA-N
XLogP3.11
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
CID 123676927
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
[(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
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 67446413
(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 135293984
6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 135293861
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (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) is (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@@H]1Cc1cnc[nH]1.
What is the InChIKey of (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KBUGCWFYEJWDLH-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H25N7O2/c32-22-15(9-16-10-25-12-26-16)6-7-18-19(22)4-1-5-20(18)33-11-17-3-2-8-31(17)24-21-23(28-13-27-21)29-14-30-24/h1,4-5,10,12-15,17H,2-3,6-9,11H2,(H,25,26)(H,27,28,29,30)/t15-,17-/m1/s1.
What are the key properties of (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 443.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 58483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).