(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one

C21H21N3O3 — CID 125169350

IUPAC(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1C[C@H](C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)C2(CCCC2)O1
InChIInChI=1S/C21H21N3O3/c25-18-10-16(21(27-18)8-4-5-9-21)20(26)24-12-15-11-22-19(23-17(15)13-24)14-6-2-1-3-7-14/h1-3,6-7,11,16H,4-5,8-10,12-13H2/t16-/m1/s1
InChIKeyVIUWWBWVDQMSFQ-MRXNPFEDSA-N
MW363.42 g/mol
LogP2.86
Rot. Bonds2

About (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one

(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 125169350) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID125169350
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1C[C@H](C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)C2(CCCC2)O1
InChIInChI=1S/C21H21N3O3/c25-18-10-16(21(27-18)8-4-5-9-21)20(26)24-12-15-11-22-19(23-17(15)13-24)14-6-2-1-3-7-14/h1-3,6-7,11,16H,4-5,8-10,12-13H2/t16-/m1/s1
InChIKeyVIUWWBWVDQMSFQ-MRXNPFEDSA-N
XLogP2.86
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one (CID 125169350) is (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one is O=C1C[C@H](C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)C2(CCCC2)O1.
What is the InChIKey of (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is VIUWWBWVDQMSFQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-18-10-16(21(27-18)8-4-5-9-21)20(26)24-12-15-11-22-19(23-17(15)13-24)14-6-2-1-3-7-14/h1-3,6-7,11,16H,4-5,8-10,12-13H2/t16-/m1/s1.
What are the key properties of (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one?
(4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 363.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125169350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).