6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione

C21H26N4O4 — CID 59940917

IUPAC6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione
SMILESCc1ccc2[nH]c(=O)n(CCC(=O)N3CCC[C@H]3C(=O)N3CCCC3)c(=O)c2c1
InChIInChI=1S/C21H26N4O4/c1-14-6-7-16-15(13-14)19(27)25(21(29)22-16)12-8-18(26)24-11-4-5-17(24)20(28)23-9-2-3-10-23/h6-7,13,17H,2-5,8-12H2,1H3,(H,22,29)/t17-/m0/s1
InChIKeyJYRQAKBQOWNUQY-KRWDZBQOSA-N
MW398.46 g/mol
LogP1.00
Rot. Bonds4

About 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione

6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione (PubChem CID 59940917) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione
PubChem CID59940917
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione
SMILESCc1ccc2[nH]c(=O)n(CCC(=O)N3CCC[C@H]3C(=O)N3CCCC3)c(=O)c2c1
InChIInChI=1S/C21H26N4O4/c1-14-6-7-16-15(13-14)19(27)25(21(29)22-16)12-8-18(26)24-11-4-5-17(24)20(28)23-9-2-3-10-23/h6-7,13,17H,2-5,8-12H2,1H3,(H,22,29)/t17-/m0/s1
InChIKeyJYRQAKBQOWNUQY-KRWDZBQOSA-N
XLogP1.00
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione (CID 59940917) is 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione is Cc1ccc2[nH]c(=O)n(CCC(=O)N3CCC[C@H]3C(=O)N3CCCC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione?
The InChIKey is JYRQAKBQOWNUQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-6-7-16-15(13-14)19(27)25(21(29)22-16)12-8-18(26)24-11-4-5-17(24)20(28)23-9-2-3-10-23/h6-7,13,17H,2-5,8-12H2,1H3,(H,22,29)/t17-/m0/s1.
What are the key properties of 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione?
6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 59940917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).