7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C19H22N4O2 — CID 135981803

IUPAC7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN3C[C@H](CCc4ccccc4)[C@H](O)C3)c[nH]c12
InChIInChI=1S/C19H22N4O2/c24-16-11-23(9-14(16)7-6-13-4-2-1-3-5-13)10-15-8-20-18-17(15)21-12-22-19(18)25/h1-5,8,12,14,16,20,24H,6-7,9-11H2,(H,21,22,25)/t14-,16+/m0/s1
InChIKeyYAJMBZLUILGOIY-GOEBONIOSA-N
MW338.41 g/mol
LogP1.68
Rot. Bonds5

About 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135981803) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135981803
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CN3C[C@H](CCc4ccccc4)[C@H](O)C3)c[nH]c12
InChIInChI=1S/C19H22N4O2/c24-16-11-23(9-14(16)7-6-13-4-2-1-3-5-13)10-15-8-20-18-17(15)21-12-22-19(18)25/h1-5,8,12,14,16,20,24H,6-7,9-11H2,(H,21,22,25)/t14-,16+/m0/s1
InChIKeyYAJMBZLUILGOIY-GOEBONIOSA-N
XLogP1.68
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135981803) is 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CN3C[C@H](CCc4ccccc4)[C@H](O)C3)c[nH]c12.
What is the InChIKey of 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YAJMBZLUILGOIY-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-16-11-23(9-14(16)7-6-13-4-2-1-3-5-13)10-15-8-20-18-17(15)21-12-22-19(18)25/h1-5,8,12,14,16,20,24H,6-7,9-11H2,(H,21,22,25)/t14-,16+/m0/s1.
What are the key properties of 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 338.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,4S)-3-hydroxy-4-(2-phenylethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).