1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one

C21H26N4O2 — CID 118765571

IUPAC1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1cc3c(n(C)c1=O)CCCC3)C2
InChIInChI=1S/C21H26N4O2/c1-13(2)8-19-22-10-15-11-25(12-17(15)23-19)21(27)16-9-14-6-4-5-7-18(14)24(3)20(16)26/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyUDPSQVZXEWNVHT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.41
Rot. Bonds3

About 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one

1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 118765571) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID118765571
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1cc3c(n(C)c1=O)CCCC3)C2
InChIInChI=1S/C21H26N4O2/c1-13(2)8-19-22-10-15-11-25(12-17(15)23-19)21(27)16-9-14-6-4-5-7-18(14)24(3)20(16)26/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyUDPSQVZXEWNVHT-UHFFFAOYSA-N
XLogP2.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one (CID 118765571) is 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one is CC(C)Cc1ncc2c(n1)CN(C(=O)c1cc3c(n(C)c1=O)CCCC3)C2.
What is the InChIKey of 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is UDPSQVZXEWNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(2)8-19-22-10-15-11-25(12-17(15)23-19)21(27)16-9-14-6-4-5-7-18(14)24(3)20(16)26/h9-10,13H,4-8,11-12H2,1-3H3.
What are the key properties of 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one?
1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 118765571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).