(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H17BrN2O2 — CID 120684134

IUPAC(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(Br)ccc1C(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C15H17BrN2O2/c1-9-7-10(16)4-5-11(9)15(20)18-6-2-3-12-13(18)8-17-14(12)19/h4-5,7,12-13H,2-3,6,8H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyQGHXLAVAOJXXKH-CHWSQXEVSA-N
MW337.22 g/mol
LogP2.11
Rot. Bonds1

About (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 120684134) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID120684134
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc(Br)ccc1C(=O)N1CCC[C@H]2C(=O)NC[C@H]21
InChIInChI=1S/C15H17BrN2O2/c1-9-7-10(16)4-5-11(9)15(20)18-6-2-3-12-13(18)8-17-14(12)19/h4-5,7,12-13H,2-3,6,8H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyQGHXLAVAOJXXKH-CHWSQXEVSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194157
1-(2-bromo-5-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280797
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195185
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-(2-fluoro-4-methoxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195180
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-(3-chloro-4-hydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196218

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 120684134) is (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc(Br)ccc1C(=O)N1CCC[C@H]2C(=O)NC[C@H]21.
What is the InChIKey of (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QGHXLAVAOJXXKH-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-7-10(16)4-5-11(9)15(20)18-6-2-3-12-13(18)8-17-14(12)19/h4-5,7,12-13H,2-3,6,8H2,1H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 337.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120684134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).