(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione

C13H18N2O2 — CID 136848993

IUPAC(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione
SMILESCCCCC1=C(C)N=C2NC(=O)[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C13H18N2O2/c1-4-5-6-9-8(3)14-12-10(11(9)16)7(2)13(17)15-12/h7,10H,4-6H2,1-3H3,(H,14,15,17)/t7-,10+/m0/s1
InChIKeyJBBSGHIYRHHJDB-OIBJUYFYSA-N
MW234.30 g/mol
LogP1.81
Rot. Bonds3

About (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione

(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione (PubChem CID 136848993) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione.

Molecular Properties

Compound Name(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione
PubChem CID136848993
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione
SMILESCCCCC1=C(C)N=C2NC(=O)[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C13H18N2O2/c1-4-5-6-9-8(3)14-12-10(11(9)16)7(2)13(17)15-12/h7,10H,4-6H2,1-3H3,(H,14,15,17)/t7-,10+/m0/s1
InChIKeyJBBSGHIYRHHJDB-OIBJUYFYSA-N
XLogP1.81
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,5S)-5-butyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
CID 129460344
(3R,3aR)-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione
CID 136670214
(3S,3aS,5R)-5-ethyl-3-methyl-3a,7-dihydro-3H-pyrrolo[2,3-b]pyridine-2,4,6-trione
CID 98056316
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2,3-dibutyl-4-hydroxycyclobut-2-en-1-one
CID 15723252
5-pentyl-2-propyl-1H-pyrimidine-4,6-dione
CID 121011194
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
CID 66970234
CID 66970234

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione?
The IUPAC name of (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione (CID 136848993) is (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione.
What is the SMILES notation for (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione?
The canonical SMILES for (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione is CCCCC1=C(C)N=C2NC(=O)[C@@H](C)[C@@H]2C1=O.
What is the InChIKey of (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione?
The InChIKey is JBBSGHIYRHHJDB-OIBJUYFYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-6-9-8(3)14-12-10(11(9)16)7(2)13(17)15-12/h7,10H,4-6H2,1-3H3,(H,14,15,17)/t7-,10+/m0/s1.
What are the key properties of (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione?
(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione has a molecular weight of 234.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione is sourced from PubChem (CID 136848993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).